4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid

C20H22N2O3 — CID 70334423

IUPAC4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(OC3CCCC3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H22N2O3/c1-3-17-16(12-21)18(19(20(23)24)22(17)2)13-8-10-15(11-9-13)25-14-6-4-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24)
InChIKeySQLZHOIPHAYTTI-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.15
Rot. Bonds5

About 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid

4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 70334423) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
PubChem CID70334423
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(OC3CCCC3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C20H22N2O3/c1-3-17-16(12-21)18(19(20(23)24)22(17)2)13-8-10-15(11-9-13)25-14-6-4-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24)
InChIKeySQLZHOIPHAYTTI-UHFFFAOYSA-N
XLogP4.15
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334420
4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
CID 70335283
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate
CID 87660361
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70335310
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 69056036
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829
ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70334726

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid (CID 70334423) is 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(OC3CCCC3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is SQLZHOIPHAYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-17-16(12-21)18(19(20(23)24)22(17)2)13-8-10-15(11-9-13)25-14-6-4-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid?
4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70334423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).