| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 29th, 2005 | 9 | Yes |
Popular Name: 5-methyl-1H-pyrazole-3-carboxylic acid 5-methyl-1H-pyrazole-3-carboxyli…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 402-61-9 , 696-22-0 , N/A , [402-61-9]
"5-Methyl-1H-pyrazole-3-carboxylic acid, 97%"
1H-pyrazole-5-carboxylic acid, 3-methyl-
3-methyl-1H-pyrazole-5-carboxylic acid
3-Methyl-1H-pyrazole-5-carboxylic acid hydrochloride
3-Methyl-1H-pyrazole-5-carboxylic acid, 97%
3-Methyl-1H-pyrazole-5-carboxylicacidhydrochloride
3-Methyl-5-pyrazolecarboxylic acid
3-Methylpyrazole-5-carboxylic acid
5-Methyl-1H-Pyrazole-3-CarboxylicAcid
5-Methyl-2H-pyrazole-3-carboxylic acid
5-methyl-2h-pyrazole-3-carboxylicacid
5-methyl-pyrazole-3-carboxylic acid
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.35 | 1.16 | -43.14 | 1 | 4 | -1 | 69 | 125.107 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 229 - 231 | Enamine Building Blocks |
| MP | 229...231 | Enamine Building Blocks |
| Melting_Point | 236-240? | Alfa-Aesar |
| Melting_Point | 236-240° | Alfa-Aesar |
| melting_point | 239 - 241 | KeyOrganics |
| Mp [°C] | 241 - 242 | Acros Organics |
| MP | 245 - 247 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Fluorochem |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HCAR2-2-E | HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic | Eukaryotes | 900 | 0.94 | Binding ≤ 10μM |
| OXDA-2-E | D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 910 | 0.94 | Binding ≤ 10μM |
| HCAR2-2-E | HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic | Eukaryotes | 460 | 0.99 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OXDA_HUMAN | P14920 | D-amino-acid Oxidase, Human | 473 | 0.98 | Binding ≤ 1μM |
| HCAR2_HUMAN | Q8TDS4 | Nicotinic Acid Receptor 1, Human | 900 | 0.94 | Binding ≤ 1μM |
| OXDA_HUMAN | P14920 | D-amino-acid Oxidase, Human | 473 | 0.98 | Binding ≤ 10μM |
| HCAR2_HUMAN | Q8TDS4 | Nicotinic Acid Receptor 1, Human | 900 | 0.94 | Binding ≤ 10μM |
| HCAR2_HUMAN | Q8TDS4 | Nicotinic Acid Receptor 1, Human | 460 | 0.99 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (i) signalling events | |
| Glyoxylate metabolism | |
| Hydroxycarboxylic acid-binding receptors |
No pre-computed analogs available. Try a structural similarity search.