3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid

C21H17N5O6 — CID 2474147

IUPAC3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N5O6/c1-32-18-7-6-13(11-17(18)26(30)31)19-16(12-25(24-19)9-3-8-22)20(27)23-15-5-2-4-14(10-15)21(28)29/h2,4-7,10-12H,3,9H2,1H3,(H,23,27)(H,28,29)
InChIKeyWWVXMUABZKQEKB-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.33
Rot. Bonds8

About 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid

3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 2474147) has the molecular formula C21H17N5O6 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID2474147
Molecular FormulaC21H17N5O6
Molecular Weight435.40 g/mol
Exact Mass435.12
IUPAC Name3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N5O6/c1-32-18-7-6-13(11-17(18)26(30)31)19-16(12-25(24-19)9-3-8-22)20(27)23-15-5-2-4-14(10-15)21(28)29/h2,4-7,10-12H,3,9H2,1H3,(H,23,27)(H,28,29)
InChIKeyWWVXMUABZKQEKB-UHFFFAOYSA-N
XLogP3.33
TPSA160.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 2490005
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 2489959
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 6483955
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2534939
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2966748
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
CID 2529442
ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 6483989
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 2474147) is 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is WWVXMUABZKQEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6/c1-32-18-7-6-13(11-17(18)26(30)31)19-16(12-25(24-19)9-3-8-22)20(27)23-15-5-2-4-14(10-15)21(28)29/h2,4-7,10-12H,3,9H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 435.40 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2474147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).