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

C20H15N5O5 — CID 2474174

IUPAC4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESN#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H15N5O5/c21-10-1-11-24-12-17(18(23-24)13-4-8-16(9-5-13)25(29)30)19(26)22-15-6-2-14(3-7-15)20(27)28/h2-9,12H,1,11H2,(H,22,26)(H,27,28)
InChIKeyHIGITECOLVJMBV-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.32
Rot. Bonds7

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

4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 2474174) has the molecular formula C20H15N5O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID2474174
Molecular FormulaC20H15N5O5
Molecular Weight405.37 g/mol
Exact Mass405.11
IUPAC Name4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESN#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H15N5O5/c21-10-1-11-24-12-17(18(23-24)13-4-8-16(9-5-13)25(29)30)19(26)22-15-6-2-14(3-7-15)20(27)28/h2-9,12H,1,11H2,(H,22,26)(H,27,28)
InChIKeyHIGITECOLVJMBV-UHFFFAOYSA-N
XLogP3.32
TPSA151.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[[1-(2-Cyanoethyl)-3-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2473088
4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
2-{[(1-Methyl-4-nitro-1h-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 558222
3-({[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287979
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
4-[[3-(4-Fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
1-(2-cyanoethyl)-N-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2534954
4-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazol-1-yl]benzoic acid
CID 6215810
4-[(6Z)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
CID 44825344
1-(2-cyanoethyl)-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 2529509
4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1342167
4-{[(1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 1342784

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 2474174) is 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid is N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is HIGITECOLVJMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5/c21-10-1-11-24-12-17(18(23-24)13-4-8-16(9-5-13)25(29)30)19(26)22-15-6-2-14(3-7-15)20(27)28/h2-9,12H,1,11H2,(H,22,26)(H,27,28).
What are the key properties of 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid?
4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 405.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2474174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).