UCSF

ZINC18142182

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2008 12 Yes

Popular Name: 5-Amino-3-methyl-1H-pyrazole-4-carboxylic acid ethyl ester 5-Amino-3-methyl-1H-pyrazole-4-c…

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CAS Numbers: 23286-70-6 , 6270-19-5

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) 0.28 2.07 -8.35 3 5 0 81 169.184 3 ↓
Hi High (pH 8-9.5) 0.40 2.12 -11.24 2 5 0 77 169.184 3 ↓
Hi High (pH 8-9.5) 0.40 2.15 -11.28 2 5 0 77 169.184 3 ↓
Mid Mid (pH 6-8) 0.28 2.05 -8.61 3 5 0 81 169.184 3 ↓
Lo Low (pH 4.5-6) 0.28 2.2 -32.91 4 5 1 82 170.192 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 105-108° Oakwood Chemical
MP 105-108°C Oakwood Chemical
Melting_Point 108? Alfa-Aesar
Melting_Point 108° Alfa-Aesar
MP 54-56° Oakwood Chemical
MP 59 - 61 Enamine Building Blocks
MP 59...61 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
PUBCHEM_PATENT_ID EP0025819A1; EP0315433A2; US4281000; US4826866 IBM Patent Data

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Analogs ( Draw Identity 99% 90% 80% 70% )