1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid

C17H12ClN3O4 — CID 13349380

IUPAC1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(Cl)c2)c(-c2ccccc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H12ClN3O4/c1-10-15(17(22)23)16(13-7-2-3-8-14(13)21(24)25)20(19-10)12-6-4-5-11(18)9-12/h2-9H,1H3,(H,22,23)
InChIKeyWAQSCISXQXOMJS-UHFFFAOYSA-N
MW357.75 g/mol
LogP4.11
Rot. Bonds4

About 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid

1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 13349380) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID13349380
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(Cl)c2)c(-c2ccccc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H12ClN3O4/c1-10-15(17(22)23)16(13-7-2-3-8-14(13)21(24)25)20(19-10)12-6-4-5-11(18)9-12/h2-9H,1H3,(H,22,23)
InChIKeyWAQSCISXQXOMJS-UHFFFAOYSA-N
XLogP4.11
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-methyl-5-pyridin-3-ylpyrazole-4-carboxylic acid
CID 82072886
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
1-(3-chlorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117123962
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
3,5-diamino-1-(3-chlorophenyl)pyrazole-4-carboxylic acid
CID 115056445
5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
CID 16960970
5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 94866770
1-(3-chlorophenyl)-3-(4-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 101091516
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 55377865
5-chloro-1-(3-chlorophenyl)-3-cyclopropylpyrazole-4-carboxylic acid
CID 63354074
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid (CID 13349380) is 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid is Cc1nn(-c2cccc(Cl)c2)c(-c2ccccc2[N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is WAQSCISXQXOMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c1-10-15(17(22)23)16(13-7-2-3-8-14(13)21(24)25)20(19-10)12-6-4-5-11(18)9-12/h2-9H,1H3,(H,22,23).
What are the key properties of 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid?
1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 357.75 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 13349380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).