1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid

C16H17NO2 — CID 112557964

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)n1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H17NO2/c1-11-3-4-12(2)17(11)14-7-5-13(6-8-14)16(9-10-16)15(18)19/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyZEIGFZXXNMTHLH-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.21
Rot. Bonds3

About 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 112557964) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID112557964
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)n1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H17NO2/c1-11-3-4-12(2)17(11)14-7-5-13(6-8-14)16(9-10-16)15(18)19/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyZEIGFZXXNMTHLH-UHFFFAOYSA-N
XLogP3.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117466052
4-hydroxy-1-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 83714976
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 138609292
bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 146425021
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-(dideuteriomethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 88598145
1-[4-(hydroxysulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 112558591
1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117431069
1-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylic acid
CID 22504886
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
1-(4-ethoxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 82286246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid (CID 112557964) is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(C)n1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZEIGFZXXNMTHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-3-4-12(2)17(11)14-7-5-13(6-8-14)16(9-10-16)15(18)19/h3-8H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112557964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).