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

C27H26N4O3S — CID 55433249

IUPAC3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H26N4O3S/c1-20(22-10-13-25(14-11-22)35(2,33)34)29-26(32)15-12-24-19-31(18-21-7-4-3-5-8-21)30-27(24)23-9-6-16-28-17-23/h3-17,19-20H,18H2,1-2H3,(H,29,32)
InChIKeyPLRSXUOUBUCQFZ-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.29
Rot. Bonds8

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

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (PubChem CID 55433249) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
PubChem CID55433249
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H26N4O3S/c1-20(22-10-13-25(14-11-22)35(2,33)34)29-26(32)15-12-24-19-31(18-21-7-4-3-5-8-21)30-27(24)23-9-6-16-28-17-23/h3-17,19-20H,18H2,1-2H3,(H,29,32)
InChIKeyPLRSXUOUBUCQFZ-UHFFFAOYSA-N
XLogP4.29
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.29
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-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(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-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(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-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 31304316
(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-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
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047995
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 24541591
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967109

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (CID 55433249) is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is CC(NC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The InChIKey is PLRSXUOUBUCQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-20(22-10-13-25(14-11-22)35(2,33)34)29-26(32)15-12-24-19-31(18-21-7-4-3-5-8-21)30-27(24)23-9-6-16-28-17-23/h3-17,19-20H,18H2,1-2H3,(H,29,32).
What are the key properties of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide has a molecular weight of 486.60 g/mol, XLogP of 4.29, 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-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55433249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).