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

C27H24N4O3 — CID 5441576

IUPACN-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCc1c(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H24N4O3/c1-19-24(27(34)31(30(19)2)22-16-10-5-11-17-22)29-26(33)23(18-20-12-6-3-7-13-20)28-25(32)21-14-8-4-9-15-21/h3-18H,1-2H3,(H,28,32)(H,29,33)/b23-18+
InChIKeyLLMIJMHTEFRJMR-PTGBLXJZSA-N
MW452.51 g/mol
LogP3.89
Rot. Bonds6

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

N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 5441576) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID5441576
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCc1c(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H24N4O3/c1-19-24(27(34)31(30(19)2)22-16-10-5-11-17-22)29-26(33)23(18-20-12-6-3-7-13-20)28-25(32)21-14-8-4-9-15-21/h3-18H,1-2H3,(H,28,32)(H,29,33)/b23-18+
InChIKeyLLMIJMHTEFRJMR-PTGBLXJZSA-N
XLogP3.89
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N1,N2-Diphenylbenzoic hydrazide
CID 241725
N-(3-(Benzoylamino)phenyl)benzamide
CID 252604
Bisfenazone
CID 189866
N-(4-anilinophenyl)benzamide
CID 681265
3-phenyl-4-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539451
N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 723431
N'-benzoyl-N-phenylbenzohydrazide
CID 229521
Antipyrine, 4-benzamido-
CID 21924
Antipyrine, 4-(p-aminobenzamido)-(6CI,7CI)
CID 212783
o-Terephthalotoluidide
CID 248375
N-(2-(Benzoylamino)phenyl)benzamide
CID 231860
N-(4-(Benzoylamino)phenyl)benzamide
CID 231861

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 5441576) is N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is Cc1c(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is LLMIJMHTEFRJMR-PTGBLXJZSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-19-24(27(34)31(30(19)2)22-16-10-5-11-17-22)29-26(33)23(18-20-12-6-3-7-13-20)28-25(32)21-14-8-4-9-15-21/h3-18H,1-2H3,(H,28,32)(H,29,33)/b23-18+.
What are the key properties of N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 452.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5441576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).