(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide

C25H20FN3O3S — CID 31929654

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H20FN3O3S/c1-33(31,32)21-13-14-22(26)23(16-21)27-24(30)15-12-19-17-29(20-10-6-3-7-11-20)28-25(19)18-8-4-2-5-9-18/h2-17H,1H3,(H,27,30)/b15-12+
InChIKeyFMLHOKZPKBSSCN-NTCAYCPXSA-N
MW461.52 g/mol
LogP4.73
Rot. Bonds6

About (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide

(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide (PubChem CID 31929654) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide
PubChem CID31929654
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H20FN3O3S/c1-33(31,32)21-13-14-22(26)23(16-21)27-24(30)15-12-19-17-29(20-10-6-3-7-11-20)28-25(19)18-8-4-2-5-9-18/h2-17H,1H3,(H,27,30)/b15-12+
InChIKeyFMLHOKZPKBSSCN-NTCAYCPXSA-N
XLogP4.73
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4836554
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 31801388
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 4830684

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide (CID 31929654) is (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(F)c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is FMLHOKZPKBSSCN-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-33(31,32)21-13-14-22(26)23(16-21)27-24(30)15-12-19-17-29(20-10-6-3-7-11-20)28-25(19)18-8-4-2-5-9-18/h2-17H,1H3,(H,27,30)/b15-12+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 31929654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).