2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid

C13H14N2O2 — CID 2736289

IUPAC2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccncc1
InChIInChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIHQUENCAKSKBOG-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds3

About 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid (PubChem CID 2736289) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
PubChem CID2736289
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccncc1
InChIInChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIHQUENCAKSKBOG-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nicotinic Acid
CID 938
Trigonelline
CID 5570
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
3-Pyridinecarboxylic acid, hydrochloride (1:1)
CID 71558
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
Trigonelline Hydrochloride
CID 134606
1-Methylindole-3-carboxylic acid
CID 854040
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
6-Phenylnicotinic acid
CID 120118
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
5-(Dimethylamino)pyridine-3-carboxylic acid
CID 2050105

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid (CID 2736289) is 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1Cc1ccncc1.
What is the InChIKey of 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
The InChIKey is IHQUENCAKSKBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 2736289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).