(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C21H18N4O2 — CID 51237396

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H18N4O2/c1-27-20-10-6-5-9-19(20)24-21(26)18(12-22)11-17-13-23-25(15-17)14-16-7-3-2-4-8-16/h2-11,13,15H,14H2,1H3,(H,24,26)/b18-11+
InChIKeyJTPJVXTVXYPWRF-WOJGMQOQSA-N
MW358.40 g/mol
LogP3.49
Rot. Bonds6

About (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 51237396) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID51237396
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H18N4O2/c1-27-20-10-6-5-9-19(20)24-21(26)18(12-22)11-17-13-23-25(15-17)14-16-7-3-2-4-8-16/h2-11,13,15H,14H2,1H3,(H,24,26)/b18-11+
InChIKeyJTPJVXTVXYPWRF-WOJGMQOQSA-N
XLogP3.49
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542415
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812
(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820967
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
2-[(1-benzylpyrazol-4-yl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 34426738

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 51237396) is (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is JTPJVXTVXYPWRF-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-27-20-10-6-5-9-19(20)24-21(26)18(12-22)11-17-13-23-25(15-17)14-16-7-3-2-4-8-16/h2-11,13,15H,14H2,1H3,(H,24,26)/b18-11+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 358.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 51237396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).