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

C27H23FN4O3 — CID 6174338

IUPACN-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1c(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23FN4O3/c1-18-24(27(35)32(31(18)2)22-11-7-4-8-12-22)30-26(34)23(17-19-13-15-21(28)16-14-19)29-25(33)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,29,33)(H,30,34)/b23-17+
InChIKeyWSMOUQRGNGMIDP-HAVVHWLPSA-N
MW470.50 g/mol
LogP4.03
Rot. Bonds6

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

N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6174338) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6174338
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC NameN-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1c(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23FN4O3/c1-18-24(27(35)32(31(18)2)22-11-7-4-8-12-22)30-26(34)23(17-19-13-15-21(28)16-14-19)29-25(33)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,29,33)(H,30,34)/b23-17+
InChIKeyWSMOUQRGNGMIDP-HAVVHWLPSA-N
XLogP4.03
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.03
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

N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 74638618
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714447
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
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714276
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713763
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714599
N-[(Z)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19715036

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1c(NC(=O)/C(=C\c2ccc(F)cc2)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]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is WSMOUQRGNGMIDP-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-18-24(27(35)32(31(18)2)22-11-7-4-8-12-22)30-26(34)23(17-19-13-15-21(28)16-14-19)29-25(33)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,29,33)(H,30,34)/b23-17+.
What are the key properties of N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 470.50 g/mol, XLogP of 4.03, 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]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6174338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).