3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid

C17H13N3O4 — CID 15448847

IUPAC3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O
InChIInChI=1S/C17H13N3O4/c1-11-15(17(21)22)16(12-7-9-14(10-8-12)20(23)24)19(18-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,22)
InChIKeyUSVLODMMLMQXNG-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.45
Rot. Bonds4

About 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid

3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 15448847) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID15448847
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O
InChIInChI=1S/C17H13N3O4/c1-11-15(17(21)22)16(12-7-9-14(10-8-12)20(23)24)19(18-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,22)
InChIKeyUSVLODMMLMQXNG-UHFFFAOYSA-N
XLogP3.45
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.45
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

[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356
1-(3-chlorophenyl)-3-methyl-5-(2-nitrophenyl)pyrazole-4-carboxylic acid
CID 13349380
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone
CID 13451840
[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
CID 70676530
N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477769
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid (CID 15448847) is 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid is Cc1nn(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is USVLODMMLMQXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-11-15(17(21)22)16(12-7-9-14(10-8-12)20(23)24)19(18-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,22).
What are the key properties of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid?
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 15448847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).