(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide

C25H22N4OS — CID 37289245

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C25H22N4OS/c1-31-23-12-10-22(11-13-23)27-24(30)14-9-21-18-29(17-19-6-3-2-4-7-19)28-25(21)20-8-5-15-26-16-20/h2-16,18H,17H2,1H3,(H,27,30)/b14-9+
InChIKeyLKOWQUQUDDZOBO-NTEUORMPSA-N
MW426.55 g/mol
LogP5.37
Rot. Bonds7

About (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 37289245) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID37289245
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C25H22N4OS/c1-31-23-12-10-22(11-13-23)27-24(30)14-9-21-18-29(17-19-6-3-2-4-7-19)28-25(21)20-8-5-15-26-16-20/h2-16,18H,17H2,1H3,(H,27,30)/b14-9+
InChIKeyLKOWQUQUDDZOBO-NTEUORMPSA-N
XLogP5.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55915697
(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-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727327
(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-(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)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55962769
3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
CID 55785908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 31304372

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide (CID 37289245) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1.
What is the InChIKey of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is LKOWQUQUDDZOBO-NTEUORMPSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-31-23-12-10-22(11-13-23)27-24(30)14-9-21-18-29(17-19-6-3-2-4-7-19)28-25(21)20-8-5-15-26-16-20/h2-16,18H,17H2,1H3,(H,27,30)/b14-9+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 426.55 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 37289245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).