1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid

C17H13N3O5 — CID 23153898

IUPAC1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c(-c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C17H13N3O5/c1-25-12-6-4-5-11(9-12)19-10-14(17(21)22)16(18-19)13-7-2-3-8-15(13)20(23)24/h2-10H,1H3,(H,21,22)
InChIKeyDVSWYGLRPYQLBM-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.15
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid

1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 23153898) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID23153898
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c(-c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C17H13N3O5/c1-25-12-6-4-5-11(9-12)19-10-14(17(21)22)16(18-19)13-7-2-3-8-15(13)20(23)24/h2-10H,1H3,(H,21,22)
InChIKeyDVSWYGLRPYQLBM-UHFFFAOYSA-N
XLogP3.15
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 114798384
3-ethyl-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 82295157
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112793142
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124693422
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793080
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid (CID 23153898) is 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid is COc1cccc(-n2cc(C(=O)O)c(-c3ccccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is DVSWYGLRPYQLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-25-12-6-4-5-11(9-12)19-10-14(17(21)22)16(18-19)13-7-2-3-8-15(13)20(23)24/h2-10H,1H3,(H,21,22).
What are the key properties of 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid?
1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 23153898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).