(E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide

C20H22N4O — CID 166410713

IUPAC(E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cn(C)nc2C2CCC2)c1C
InChIInChI=1S/C20H22N4O/c1-13-6-4-9-18(14(13)2)22-20(25)16(11-21)10-17-12-24(3)23-19(17)15-7-5-8-15/h4,6,9-10,12,15H,5,7-8H2,1-3H3,(H,22,25)/b16-10+
InChIKeyTZYFNSLPLXERGW-MHWRWJLKSA-N
MW334.42 g/mol
LogP3.85
Rot. Bonds4

About (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 166410713) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID166410713
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cn(C)nc2C2CCC2)c1C
InChIInChI=1S/C20H22N4O/c1-13-6-4-9-18(14(13)2)22-20(25)16(11-21)10-17-12-24(3)23-19(17)15-7-5-8-15/h4,6,9-10,12,15H,5,7-8H2,1-3H3,(H,22,25)/b16-10+
InChIKeyTZYFNSLPLXERGW-MHWRWJLKSA-N
XLogP3.85
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.85
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

2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 4056707
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
ethyl 5-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9353311
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 124656174
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187595
2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126212890
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide (CID 166410713) is (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cn(C)nc2C2CCC2)c1C.
What is the InChIKey of (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is TZYFNSLPLXERGW-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-6-4-9-18(14(13)2)22-20(25)16(11-21)10-17-12-24(3)23-19(17)15-7-5-8-15/h4,6,9-10,12,15H,5,7-8H2,1-3H3,(H,22,25)/b16-10+.
What are the key properties of (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 166410713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).