5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid

C12H10ClN3O4 — CID 82590046

IUPAC5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2cc(C(=O)O)ccc2Cl)c1N
InChIInChI=1S/C12H10ClN3O4/c1-5-9(12(19)20)15-16(10(5)14)8-4-6(11(17)18)2-3-7(8)13/h2-4H,14H2,1H3,(H,17,18)(H,19,20)
InChIKeyLOOVYKVLRHJEKZ-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.81
Rot. Bonds3

About 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid

5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 82590046) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID82590046
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2cc(C(=O)O)ccc2Cl)c1N
InChIInChI=1S/C12H10ClN3O4/c1-5-9(12(19)20)15-16(10(5)14)8-4-6(11(17)18)2-3-7(8)13/h2-4H,14H2,1H3,(H,17,18)(H,19,20)
InChIKeyLOOVYKVLRHJEKZ-UHFFFAOYSA-N
XLogP1.81
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Chlorophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753489
1H-Pyrazole-3-carboxylic acid, 1-(2-chlorophenyl)-5-phenyl-
CID 3269953
1-(2-Chlorophenyl)-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxylic acid
CID 21868788
3-(4-Chlorophenyl)-1-(3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 3262357
1-[2-chloro-5-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 16777534
5-[5-Amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 135964677
5-Amino-4-ethyl-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 22262756
5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 68804027
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 69152783
5-[5-Amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid
CID 157022637
5-Amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589946
5-Amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 82590046) is 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2cc(C(=O)O)ccc2Cl)c1N.
What is the InChIKey of 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is LOOVYKVLRHJEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-5-9(12(19)20)15-16(10(5)14)8-4-6(11(17)18)2-3-7(8)13/h2-4H,14H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 295.68 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-carboxy-2-chlorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82590046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).