1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

C15H14N2O2 — CID 55053723

IUPAC1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H14N2O2/c1-10-7-14(15(18)19)11(2)17(10)9-13-5-3-12(8-16)4-6-13/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyQWDRICFRSUZUFZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.72
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 55053723) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID55053723
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H14N2O2/c1-10-7-14(15(18)19)11(2)17(10)9-13-5-3-12(8-16)4-6-13/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyQWDRICFRSUZUFZ-UHFFFAOYSA-N
XLogP2.72
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 118871370
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
CID 7131107
4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82064795
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
CID 84616706
1-[(4-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756069

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 55053723) is 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is QWDRICFRSUZUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10-7-14(15(18)19)11(2)17(10)9-13-5-3-12(8-16)4-6-13/h3-7H,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 55053723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).