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

C22H20N4O — CID 40559357

IUPAC(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H20N4O/c1-15-8-10-17(11-9-15)16(2)25-22(27)19(13-23)12-20-14-24-26-21(20)18-6-4-3-5-7-18/h3-12,14,16H,1-2H3,(H,24,26)(H,25,27)/b19-12+/t16-/m1/s1
InChIKeyFKOBZWOSXCKYDQ-PUMYGXPMSA-N
MW356.43 g/mol
LogP4.17
Rot. Bonds5

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

(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 40559357) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
PubChem CID40559357
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H20N4O/c1-15-8-10-17(11-9-15)16(2)25-22(27)19(13-23)12-20-14-24-26-21(20)18-6-4-3-5-7-18/h3-12,14,16H,1-2H3,(H,24,26)(H,25,27)/b19-12+/t16-/m1/s1
InChIKeyFKOBZWOSXCKYDQ-PUMYGXPMSA-N
XLogP4.17
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.17
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

(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559365
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 47079815
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (CID 40559357) is (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is Cc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccccc2)cc1.
What is the InChIKey of (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is FKOBZWOSXCKYDQ-PUMYGXPMSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-8-10-17(11-9-15)16(2)25-22(27)19(13-23)12-20-14-24-26-21(20)18-6-4-3-5-7-18/h3-12,14,16H,1-2H3,(H,24,26)(H,25,27)/b19-12+/t16-/m1/s1.
What are the key properties of (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide has a molecular weight of 356.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 40559357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).