3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide

C31H25FN4O4S — CID 4836554

IUPAC3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H25FN4O4S/c1-40-29-10-6-5-9-28(29)35-41(38,39)27-18-16-25(17-19-27)33-30(37)20-13-23-21-36(26-7-3-2-4-8-26)34-31(23)22-11-14-24(32)15-12-22/h2-21,35H,1H3,(H,33,37)
InChIKeyZFPLJHYLGLENTQ-UHFFFAOYSA-N
MW568.63 g/mol
LogP6.14
Rot. Bonds9

About 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide

3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 4836554) has the molecular formula C31H25FN4O4S and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID4836554
Molecular FormulaC31H25FN4O4S
Molecular Weight568.63 g/mol
Exact Mass568.16
IUPAC Name3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H25FN4O4S/c1-40-29-10-6-5-9-28(29)35-41(38,39)27-18-16-25(17-19-27)33-30(37)20-13-23-21-36(26-7-3-2-4-8-26)34-31(23)22-11-14-24(32)15-12-22/h2-21,35H,1H3,(H,33,37)
InChIKeyZFPLJHYLGLENTQ-UHFFFAOYSA-N
XLogP6.14
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 4830684
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide
CID 31929654
3-(1-ethyl-5-methylpyrazol-4-yl)-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 3539100
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 6900958
N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 55334060
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76877643
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide (CID 4836554) is 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide is COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is ZFPLJHYLGLENTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O4S/c1-40-29-10-6-5-9-28(29)35-41(38,39)27-18-16-25(17-19-27)33-30(37)20-13-23-21-36(26-7-3-2-4-8-26)34-31(23)22-11-14-24(32)15-12-22/h2-21,35H,1H3,(H,33,37).
What are the key properties of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide?
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 568.63 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 4836554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).