4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile

C22H21FN2 — CID 154190510

IUPAC4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
SMILESCCc1c(C)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2/c1-4-21-15(2)22(19-9-5-17(13-24)6-10-19)16(3)25(21)14-18-7-11-20(23)12-8-18/h5-12H,4,14H2,1-3H3
InChIKeyQGJDMCBUSWOOMQ-UHFFFAOYSA-N
MW332.42 g/mol
LogP5.39
Rot. Bonds4

About 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile

4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile (PubChem CID 154190510) has the molecular formula C22H21FN2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
PubChem CID154190510
Molecular FormulaC22H21FN2
Molecular Weight332.42 g/mol
Exact Mass332.17
IUPAC Name4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
SMILESCCc1c(C)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2/c1-4-21-15(2)22(19-9-5-17(13-24)6-10-19)16(3)25(21)14-18-7-11-20(23)12-8-18/h5-12H,4,14H2,1-3H3
InChIKeyQGJDMCBUSWOOMQ-UHFFFAOYSA-N
XLogP5.39
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile (CID 154190510) is 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile is CCc1c(C)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The InChIKey is QGJDMCBUSWOOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2/c1-4-21-15(2)22(19-9-5-17(13-24)6-10-19)16(3)25(21)14-18-7-11-20(23)12-8-18/h5-12H,4,14H2,1-3H3.
What are the key properties of 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile has a molecular weight of 332.42 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile is sourced from PubChem (CID 154190510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).