3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile

C22H18BrClN2 — CID 3447142

IUPAC3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCc1cc(-n2c(C)cc(C=C(C#N)c3ccccc3Cl)c2C)ccc1Br
InChIInChI=1S/C22H18BrClN2/c1-14-10-19(8-9-21(14)23)26-15(2)11-17(16(26)3)12-18(13-25)20-6-4-5-7-22(20)24/h4-12H,1-3H3
InChIKeyCQOTTWDMBVQTBS-UHFFFAOYSA-N
MW425.76 g/mol
LogP6.88
Rot. Bonds3

About 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile

3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3447142) has the molecular formula C22H18BrClN2 and a molecular weight of 425.76 g/mol. Its IUPAC name is 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3447142
Molecular FormulaC22H18BrClN2
Molecular Weight425.76 g/mol
Exact Mass424.03
IUPAC Name3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCc1cc(-n2c(C)cc(C=C(C#N)c3ccccc3Cl)c2C)ccc1Br
InChIInChI=1S/C22H18BrClN2/c1-14-10-19(8-9-21(14)23)26-15(2)11-17(16(26)3)12-18(13-25)20-6-4-5-7-22(20)24/h4-12H,1-3H3
InChIKeyCQOTTWDMBVQTBS-UHFFFAOYSA-N
XLogP6.88
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 56.88
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

2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 5030808
2-(2-chlorophenyl)-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 3933290
2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
2-(2-chlorophenyl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4283350
3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3994579
3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3936351
(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6051417
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3532033
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 3447142) is 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile is Cc1cc(-n2c(C)cc(C=C(C#N)c3ccccc3Cl)c2C)ccc1Br.
What is the InChIKey of 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is CQOTTWDMBVQTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2/c1-14-10-19(8-9-21(14)23)26-15(2)11-17(16(26)3)12-18(13-25)20-6-4-5-7-22(20)24/h4-12H,1-3H3.
What are the key properties of 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 425.76 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3447142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).