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

C25H21N3O3S — CID 27334682

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O3S/c1-32(30,31)23-14-8-11-21(17-23)26-24(29)16-15-20-18-28(22-12-6-3-7-13-22)27-25(20)19-9-4-2-5-10-19/h2-18H,1H3,(H,26,29)/b16-15+
InChIKeyGBWJDNGWTZQXMQ-FOCLMDBBSA-N
MW443.53 g/mol
LogP4.59
Rot. Bonds6

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

(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide (PubChem CID 27334682) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
PubChem CID27334682
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O3S/c1-32(30,31)23-14-8-11-21(17-23)26-24(29)16-15-20-18-28(22-12-6-3-7-13-22)27-25(20)19-9-4-2-5-10-19/h2-18H,1H3,(H,26,29)/b16-15+
InChIKeyGBWJDNGWTZQXMQ-FOCLMDBBSA-N
XLogP4.59
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
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-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
(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
(Z)-N-(3-acetylphenyl)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 174996487
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32848328
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 3645403
(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072299
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 30779165
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide (CID 27334682) is (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1cccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is GBWJDNGWTZQXMQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-32(30,31)23-14-8-11-21(17-23)26-24(29)16-15-20-18-28(22-12-6-3-7-13-22)27-25(20)19-9-4-2-5-10-19/h2-18H,1H3,(H,26,29)/b16-15+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 4.59, 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-(3-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 27334682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).