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

C11H8ClN3O4 — CID 82589317

IUPAC5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H8ClN3O4/c12-6-2-1-5(10(16)17)3-8(6)15-9(13)4-7(14-15)11(18)19/h1-4H,13H2,(H,16,17)(H,18,19)
InChIKeyHMNLXXNCHGCTOZ-UHFFFAOYSA-N
MW281.66 g/mol
LogP1.50
Rot. Bonds3

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

5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 82589317) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid
PubChem CID82589317
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H8ClN3O4/c12-6-2-1-5(10(16)17)3-8(6)15-9(13)4-7(14-15)11(18)19/h1-4H,13H2,(H,16,17)(H,18,19)
InChIKeyHMNLXXNCHGCTOZ-UHFFFAOYSA-N
XLogP1.50
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477229
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
1H-Pyrazole-5-carboxylic acid, 1-(2-chlorophenyl)-3-(4-chlorophenyl)-
CID 3374104
1-[2-chloro-5-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 16777534
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
5-[5-Amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 135964677
5-Amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 12018683
5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 68804027
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 69152829
5-[(2-Chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 69153579
5-[2-Chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid
CID 118392847

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid (CID 82589317) is 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid is Nc1cc(C(=O)O)nn1-c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is HMNLXXNCHGCTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-6-2-1-5(10(16)17)3-8(6)15-9(13)4-7(14-15)11(18)19/h1-4H,13H2,(H,16,17)(H,18,19).
What are the key properties of 5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid?
5-amino-1-(5-carboxy-2-chlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 281.66 g/mol, XLogP of 1.50, 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)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82589317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).