3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid

C20H15ClN2O2 — CID 143040639

IUPAC3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H15ClN2O2/c1-12-17(11-22)18(19(20(24)25)23(12)2)15-5-3-13(4-6-15)14-7-9-16(21)10-8-14/h3-10H,1-2H3,(H,24,25)
InChIKeyNFWNTQCLKZEYNB-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.89
Rot. Bonds3

About 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid

3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 143040639) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
PubChem CID143040639
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC Name3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H15ClN2O2/c1-12-17(11-22)18(19(20(24)25)23(12)2)15-5-3-13(4-6-15)14-7-9-16(21)10-8-14/h3-10H,1-2H3,(H,24,25)
InChIKeyNFWNTQCLKZEYNB-UHFFFAOYSA-N
XLogP4.89
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid
CID 143040561
4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane
CID 143040288
4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
CID 70334798
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 4-cyano-1,5-dimethyl-3-[4-[4-(methylamino)phenyl]phenyl]pyrrole-2-carboxylate
CID 143040571
4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
CID 70335283
ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
CID 86611445
4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
CID 70334453
3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid
CID 164523385
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334420
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid (CID 143040639) is 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid is Cc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is NFWNTQCLKZEYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c1-12-17(11-22)18(19(20(24)25)23(12)2)15-5-3-13(4-6-15)14-7-9-16(21)10-8-14/h3-10H,1-2H3,(H,24,25).
What are the key properties of 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid?
3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 350.81 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 143040639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).