3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide

C26H24N4O3S — CID 76867642

IUPAC3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C26H24N4O3S/c1-34(32,33)24-12-9-20(10-13-24)16-28-25(31)14-11-23-19-30(18-21-6-3-2-4-7-21)29-26(23)22-8-5-15-27-17-22/h2-15,17,19H,16,18H2,1H3,(H,28,31)
InChIKeyXHHCXQNWTHTDFP-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.73
Rot. Bonds8

About 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide (PubChem CID 76867642) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
PubChem CID76867642
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C26H24N4O3S/c1-34(32,33)24-12-9-20(10-13-24)16-28-25(31)14-11-23-19-30(18-21-6-3-2-4-7-21)29-26(23)22-8-5-15-27-17-22/h2-15,17,19H,16,18H2,1H3,(H,28,31)
InChIKeyXHHCXQNWTHTDFP-UHFFFAOYSA-N
XLogP3.73
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 55433249
(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-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 46635194
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049566
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide (CID 76867642) is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide is CS(=O)(=O)c1ccc(CNC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1.
What is the InChIKey of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
The InChIKey is XHHCXQNWTHTDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-34(32,33)24-12-9-20(10-13-24)16-28-25(31)14-11-23-19-30(18-21-6-3-2-4-7-21)29-26(23)22-8-5-15-27-17-22/h2-15,17,19H,16,18H2,1H3,(H,28,31).
What are the key properties of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide has a molecular weight of 472.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 76867642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).