4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid

C12H10N4O3 — CID 107346081

IUPAC4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccc(C#N)c(-n2cc(N)c(C(=O)O)n2)c1
InChIInChI=1S/C12H10N4O3/c1-19-8-3-2-7(5-13)10(4-8)16-6-9(14)11(15-16)12(17)18/h2-4,6H,14H2,1H3,(H,17,18)
InChIKeyHSKSHLMPHBVZBR-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.03
Rot. Bonds3

About 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid

4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 107346081) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID107346081
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccc(C#N)c(-n2cc(N)c(C(=O)O)n2)c1
InChIInChI=1S/C12H10N4O3/c1-19-8-3-2-7(5-13)10(4-8)16-6-9(14)11(15-16)12(17)18/h2-4,6H,14H2,1H3,(H,17,18)
InChIKeyHSKSHLMPHBVZBR-UHFFFAOYSA-N
XLogP1.03
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
4-amino-1-(6-methoxy-2-methylpyrimidin-4-yl)pyrazole-3-carboxylic acid
CID 107346079
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
CID 82900939
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
CID 168699547
2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile
CID 81304180
ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
4-methoxy-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzonitrile
CID 81297131

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid (CID 107346081) is 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid is COc1ccc(C#N)c(-n2cc(N)c(C(=O)O)n2)c1.
What is the InChIKey of 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is HSKSHLMPHBVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-19-8-3-2-7(5-13)10(4-8)16-6-9(14)11(15-16)12(17)18/h2-4,6H,14H2,1H3,(H,17,18).
What are the key properties of 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid?
4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-cyano-5-methoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107346081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).