N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C20H19N5O4 — CID 87026264

IUPACN-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C20H19N5O4/c1-2-4-19(26)22-15-5-3-6-16(11-15)23-20(27)14-12-21-24(13-14)17-7-9-18(10-8-17)25(28)29/h3,5-13H,2,4H2,1H3,(H,22,26)(H,23,27)
InChIKeySTAGNOWLHAWYOD-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.77
Rot. Bonds7

About N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 87026264) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID87026264
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C20H19N5O4/c1-2-4-19(26)22-15-5-3-6-16(11-15)23-20(27)14-12-21-24(13-14)17-7-9-18(10-8-17)25(28)29/h3,5-13H,2,4H2,1H3,(H,22,26)(H,23,27)
InChIKeySTAGNOWLHAWYOD-UHFFFAOYSA-N
XLogP3.77
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
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-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide
CID 55855677
N-(2-anilino-2-oxoethyl)-N-methyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55760807
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
CID 55840739
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate
CID 78877860
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55758919
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 87026264) is N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is CCCC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is STAGNOWLHAWYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-2-4-19(26)22-15-5-3-6-16(11-15)23-20(27)14-12-21-24(13-14)17-7-9-18(10-8-17)25(28)29/h3,5-13H,2,4H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87026264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).