(E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide

C20H22N4O — CID 840931

IUPAC(E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H22N4O/c1-14-7-9-15(10-8-14)19-17(13-22-24-19)11-16(12-21)20(25)23-18-5-3-2-4-6-18/h7-11,13,18H,2-6H2,1H3,(H,22,24)(H,23,25)/b16-11+
InChIKeyHHHXDQBIMDEZSR-LFIBNONCSA-N
MW334.42 g/mol
LogP3.74
Rot. Bonds4

About (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide

(E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 840931) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID840931
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H22N4O/c1-14-7-9-15(10-8-14)19-17(13-22-24-19)11-16(12-21)20(25)23-18-5-3-2-4-6-18/h7-11,13,18H,2-6H2,1H3,(H,22,24)(H,23,25)/b16-11+
InChIKeyHHHXDQBIMDEZSR-LFIBNONCSA-N
XLogP3.74
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(R)-N-(1-cyanoethyl)-3-(5-(4-((isopropylamino)methyl)phenyl)-1H-pyrazol-3-yl)benzamide
CID 51346849
N-[(1S)-2-amino-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 90385104
3-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylacrylamide
CID 840933
2-cyano-N-cycloheptyl-3-(3-phenyl-1H-pyrazol-4-yl)acrylamide
CID 844509
1-(3-{[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]amino}propyl)piperidine-3-carboxamide
CID 16191459
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-5-yl)phenyl]propan-2-yl]benzamide
CID 45271888
(S)-2-((S)-1-(4-(1H-pyrazol-4-yl)phenyl)-2,2,2-trifluoroethylamino)-N-((S)-1-cyano-2-phenylethyl)-4-fluoro-4-methylpentanamide
CID 52945985
N-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoacrylamide
CID 1004705
(E)-N-(2-oxo-2-(2-((3-phenyl-1H-pyrazol-4-yl)methylene)hydrazinyl)ethyl)benzamide
CID 135425046
4-[1-[4-methyl-3-(5-methyl-1H-pyrazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030323
(E)-N-benzyl-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1523899
1-(4-methylphenyl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 3915663

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 840931) is (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide is Cc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is HHHXDQBIMDEZSR-LFIBNONCSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14-7-9-15(10-8-14)19-17(13-22-24-19)11-16(12-21)20(25)23-18-5-3-2-4-6-18/h7-11,13,18H,2-6H2,1H3,(H,22,24)(H,23,25)/b16-11+.
What are the key properties of (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclohexyl-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 840931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).