3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid

C13H13NO2 — CID 83640199

IUPAC3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1-c1ccccc1
InChIInChI=1S/C13H13NO2/c1-8-11(10-6-4-3-5-7-10)9(2)14-12(8)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyFIAHGHIBJWMVQW-UHFFFAOYSA-N
MW215.25 g/mol
LogP3.00
Rot. Bonds2

About 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid (PubChem CID 83640199) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid
PubChem CID83640199
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1-c1ccccc1
InChIInChI=1S/C13H13NO2/c1-8-11(10-6-4-3-5-7-10)9(2)14-12(8)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyFIAHGHIBJWMVQW-UHFFFAOYSA-N
XLogP3.00
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
CID 22561841
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187926
ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate
CID 122389290
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
2-(4-methyl-3-phenyl-5-propan-2-yl-1H-pyrrol-2-yl)-2-oxoacetyl chloride
CID 91250999
3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 83814937
7-fluoro-3-phenyl-1H-indole-2-carboxylic acid
CID 70139049
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 10452357
4-hydroxy-5-methyl-3,6-diphenyl-1H-pyridin-2-one
CID 54683716

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid (CID 83640199) is 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1-c1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FIAHGHIBJWMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-11(10-6-4-3-5-7-10)9(2)14-12(8)13(15)16/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 83640199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).