(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide

C25H22N4O3S — CID 6235662

IUPAC(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C25H22N4O3S/c1-18-10-12-19(13-11-18)25-20(17-29(28-25)22-7-3-2-4-8-22)14-15-24(30)27-21-6-5-9-23(16-21)33(26,31)32/h2-17H,1H3,(H,27,30)(H2,26,31,32)/b15-14+
InChIKeyYCKZTCMZVWDRIT-CCEZHUSRSA-N
MW458.54 g/mol
LogP4.15
Rot. Bonds6

About (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide

(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide (PubChem CID 6235662) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
PubChem CID6235662
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C25H22N4O3S/c1-18-10-12-19(13-11-18)25-20(17-29(28-25)22-7-3-2-4-8-22)14-15-24(30)27-21-6-5-9-23(16-21)33(26,31)32/h2-17H,1H3,(H,27,30)(H2,26,31,32)/b15-14+
InChIKeyYCKZTCMZVWDRIT-CCEZHUSRSA-N
XLogP4.15
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.15
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

(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
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
(Z)-N-(3-acetylphenyl)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 174996487
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32848328
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(2-fluoro-5-methylsulfonylphenyl)prop-2-enamide
CID 31929654
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
(E)-3-phenyl-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5348189

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide (CID 6235662) is (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide?
The InChIKey is YCKZTCMZVWDRIT-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-18-10-12-19(13-11-18)25-20(17-29(28-25)22-7-3-2-4-8-22)14-15-24(30)27-21-6-5-9-23(16-21)33(26,31)32/h2-17H,1H3,(H,27,30)(H2,26,31,32)/b15-14+.
What are the key properties of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide?
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide has a molecular weight of 458.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 6235662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).