UCSF

ZINC05129356

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 22nd, 2006 13 No

Popular Name: ethyl 5-nitro-1H-pyrazole-3-carboxylate ethyl 5-nitro-1H-pyrazole-3-carb…

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CAS Numbers: 39846-84-9 , [39846-84-9]

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) 0.85 4.12 -30.02 0 7 -1 99 184.131 4 ↓
Hi High (pH 8-9.5) 0.85 4.14 -30.02 0 7 -1 99 184.131 4 ↓
Mid Mid (pH 6-8) 0.85 4.27 -5.14 1 7 0 101 185.139 4 ↓
Mid Mid (pH 6-8) 0.85 4.27 -6.94 1 7 0 101 185.139 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 148 - 149 KeyOrganics
MP 148-149° Matrix Scientific
Purity 95% Fluorochem
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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

No pre-computed analogs available. Try a structural similarity search.