(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide

C22H20N4O — CID 9252435

IUPAC(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C22H20N4O/c1-16-8-10-18(11-9-16)21-20(12-19(13-23)22(27)24-2)15-26(25-21)14-17-6-4-3-5-7-17/h3-12,15H,14H2,1-2H3,(H,24,27)/b19-12+
InChIKeyLGDJLKGJENRQHP-XDHOZWIPSA-N
MW356.43 g/mol
LogP3.56
Rot. Bonds5

About (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide

(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 9252435) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
PubChem CID9252435
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C22H20N4O/c1-16-8-10-18(11-9-16)21-20(12-19(13-23)22(27)24-2)15-26(25-21)14-17-6-4-3-5-7-17/h3-12,15H,14H2,1-2H3,(H,24,27)/b19-12+
InChIKeyLGDJLKGJENRQHP-XDHOZWIPSA-N
XLogP3.56
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505342
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 78651578
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide
CID 9187736
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351858
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide (CID 9252435) is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is LGDJLKGJENRQHP-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H20N4O/c1-16-8-10-18(11-9-16)21-20(12-19(13-23)22(27)24-2)15-26(25-21)14-17-6-4-3-5-7-17/h3-12,15H,14H2,1-2H3,(H,24,27)/b19-12+.
What are the key properties of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide?
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 356.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 9252435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).