4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

C12H9FN4O2 — CID 107880942

IUPAC4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESN#Cc1cc(Cn2cc(N)c(C(=O)O)n2)ccc1F
InChIInChI=1S/C12H9FN4O2/c13-9-2-1-7(3-8(9)4-14)5-17-6-10(15)11(16-17)12(18)19/h1-3,6H,5,15H2,(H,18,19)
InChIKeyWDNCOJFEHQUKPJ-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.22
Rot. Bonds3

About 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 107880942) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID107880942
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESN#Cc1cc(Cn2cc(N)c(C(=O)O)n2)ccc1F
InChIInChI=1S/C12H9FN4O2/c13-9-2-1-7(3-8(9)4-14)5-17-6-10(15)11(16-17)12(18)19/h1-3,6H,5,15H2,(H,18,19)
InChIKeyWDNCOJFEHQUKPJ-UHFFFAOYSA-N
XLogP1.22
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(quinolin-6-ylmethyl)pyrazole-3-carboxylic acid
CID 107344350
methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636
4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
CID 107344309
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
4-amino-1-(pyridin-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107344308
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
4-amino-1-[(2-cyanophenyl)methyl]pyrazole-3-carboxamide
CID 107345205
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
CID 168900803
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid (CID 107880942) is 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid is N#Cc1cc(Cn2cc(N)c(C(=O)O)n2)ccc1F.
What is the InChIKey of 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is WDNCOJFEHQUKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c13-9-2-1-7(3-8(9)4-14)5-17-6-10(15)11(16-17)12(18)19/h1-3,6H,5,15H2,(H,18,19).
What are the key properties of 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 260.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107880942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).