(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile

C21H18N2 — CID 1206021

IUPAC(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2/c1-16-13-19(14-20(15-22)18-9-5-3-6-10-18)17(2)23(16)21-11-7-4-8-12-21/h3-14H,1-2H3/b20-14+
InChIKeyJCWIBGUVPAZGAR-XSFVSMFZSA-N
MW298.39 g/mol
LogP5.16
Rot. Bonds3

About (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile

(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile (PubChem CID 1206021) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
PubChem CID1206021
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2/c1-16-13-19(14-20(15-22)18-9-5-3-6-10-18)17(2)23(16)21-11-7-4-8-12-21/h3-14H,1-2H3/b20-14+
InChIKeyJCWIBGUVPAZGAR-XSFVSMFZSA-N
XLogP5.16
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509
3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 3959154

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile (CID 1206021) is (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile is Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The InChIKey is JCWIBGUVPAZGAR-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H18N2/c1-16-13-19(14-20(15-22)18-9-5-3-6-10-18)17(2)23(16)21-11-7-4-8-12-21/h3-14H,1-2H3/b20-14+.
What are the key properties of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 1206021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).