3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide

C24H27N3O3S — CID 76869180

IUPAC3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)NCCS(C)(=O)=O)cc1C
InChIInChI=1S/C24H27N3O3S/c1-18-9-10-21(15-19(18)2)24-22(11-12-23(28)25-13-14-31(3,29)30)17-27(26-24)16-20-7-5-4-6-8-20/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,28)
InChIKeyFLKBCLBMOGZZTH-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.39
Rot. Bonds8

About 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide

3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide (PubChem CID 76869180) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide
PubChem CID76869180
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)NCCS(C)(=O)=O)cc1C
InChIInChI=1S/C24H27N3O3S/c1-18-9-10-21(15-19(18)2)24-22(11-12-23(28)25-13-14-31(3,29)30)17-27(26-24)16-20-7-5-4-6-8-20/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,28)
InChIKeyFLKBCLBMOGZZTH-UHFFFAOYSA-N
XLogP3.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.39
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-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368734
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 31304316
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857452
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
N-(2-methylsulfonylethyl)-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 47381439
3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 55964102

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide?
The IUPAC name of 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide (CID 76869180) is 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide.
What is the SMILES notation for 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide?
The canonical SMILES for 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide is Cc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)NCCS(C)(=O)=O)cc1C.
What is the InChIKey of 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide?
The InChIKey is FLKBCLBMOGZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-18-9-10-21(15-19(18)2)24-22(11-12-23(28)25-13-14-31(3,29)30)17-27(26-24)16-20-7-5-4-6-8-20/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,28).
What are the key properties of 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide?
3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-(2-methylsulfonylethyl)prop-2-enamide is sourced from PubChem (CID 76869180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).