(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide

C16H14ClN3O — CID 50856134

IUPAC(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H14ClN3O/c1-11-3-8-15(20(11)2)9-12(10-18)16(21)19-14-6-4-13(17)5-7-14/h3-9H,1-2H3,(H,19,21)/b12-9-
InChIKeyWVOYDCCJNJFYEZ-XFXZXTDPSA-N
MW299.76 g/mol
LogP3.53
Rot. Bonds3

About (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide (PubChem CID 50856134) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide
PubChem CID50856134
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H14ClN3O/c1-11-3-8-15(20(11)2)9-12(10-18)16(21)19-14-6-4-13(17)5-7-14/h3-9H,1-2H3,(H,19,21)/b12-9-
InChIKeyWVOYDCCJNJFYEZ-XFXZXTDPSA-N
XLogP3.53
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

(Z)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 50856073
N-(4-chlorophenyl)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 4128330
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738795
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide (CID 50856134) is (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide is Cc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)n1C.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide?
The InChIKey is WVOYDCCJNJFYEZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11-3-8-15(20(11)2)9-12(10-18)16(21)19-14-6-4-13(17)5-7-14/h3-9H,1-2H3,(H,19,21)/b12-9-.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide?
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide has a molecular weight of 299.76 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 50856134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).