N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C27H23N5O5 — CID 74638618

IUPACN-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1c(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23N5O5/c1-18-24(27(35)31(30(18)2)21-13-7-4-8-14-21)29-26(34)23(28-25(33)20-11-5-3-6-12-20)17-19-10-9-15-22(16-19)32(36)37/h3-17H,1-2H3,(H,28,33)(H,29,34)
InChIKeyQLBOYJHWOXFDQQ-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 74638618) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID74638618
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC NameN-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1c(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23N5O5/c1-18-24(27(35)31(30(18)2)21-13-7-4-8-14-21)29-26(34)23(28-25(33)20-11-5-3-6-12-20)17-19-10-9-15-22(16-19)32(36)37/h3-17H,1-2H3,(H,28,33)(H,29,34)
InChIKeyQLBOYJHWOXFDQQ-UHFFFAOYSA-N
XLogP3.80
TPSA128.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6174338
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715131
2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 74638609
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112759168
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 74638618) is N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1c(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QLBOYJHWOXFDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-18-24(27(35)31(30(18)2)21-13-7-4-8-14-21)29-26(34)23(28-25(33)20-11-5-3-6-12-20)17-19-10-9-15-22(16-19)32(36)37/h3-17H,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 497.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 74638618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).