| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 5 | Yes |
Popular Name: 1H-Pyrazole 1H-Pyrazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 288-13-1 , [288-13-1]
1,2-Diazole; 1H-Pyrazole; AI3-60151; C3H4N2; EINECS 206-017-1; LS-127884; NSC 45410; Pyrazole
1,2-Diazole; 288-13-1; C00481; Pyrazole
| 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) | 0.32 | 0.97 | -5.31 | 1 | 2 | 0 | 29 | 68.079 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 0.206 | Bitter DB |
| BP [°C] | 186 - 188 | Acros Organics |
| Boiling_Point | 186-188? | Alfa-Aesar |
| Boiling_Point | 186-188° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 4.84e+02 g/l | DrugBank-experimental |
| Mp [°C] | 66 - 70 | Acros Organics |
| Melting_Point | 66-70? | Alfa-Aesar |
| Melting_Point | 66-70° | Alfa-Aesar |
| mp | 68 - 70 | MolMall (formerly Molecular Diversity Preservation International) |
| MP | 69 | TCI |
| Purity | 99% | Fluorochem |
| UniProt Database Links | ADH_DROME; AK1CD_MESAU; CDK2_HUMAN; CYSK_CITLA; FDM_PSEPU; HCAR2_HUMAN; HCAR2_RAT; MORA_RABIT | ChEBI |
| PUBCHEM_PATENT_ID | EP0020077A1; EP0192210A2; EP0192210B1; EP0236880B1; EP0256414A2; EP0256414B1; EP0328020A2; EP0328020B1; EP0476760A2; EP0476760A3; EP0476763A1; EP0476763B1; EP0494283A1; EP0494283B1; EP0553887A2; EP0553887A3; EP0665835A1; US3931406; US3947583; US3948936; U | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0941988A2 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP1042299A1; WO1999032454A1 | IBM Patent Data |
| Patent Database Links | EP1414088; EP1911829; EP1921056; US2006016025; US2007174977; US2008115296; WO2005019185; WO2005055286; WO2005072376; WO2005120573; WO2005120707; WO2006056488; WO2006072775; WO2006072785; WO2006091457; WO2008140338 | ChEBI |
| Patent Database Links | EP1580189; EP1604989; US2005187208; US2007149577; WO2005000309; WO2005011655; WO2005121131; WO2006069441 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; 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 |
| PUBCHEM_PATENT_ID | US5268458 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.