3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid

C12H12N2O2 — CID 102604631

IUPAC3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2ccncc2)c1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-9-4-7-14(11(9)12(15)16)8-10-2-5-13-6-3-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyFQMSYSMIQBTQPO-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.94
Rot. Bonds3

About 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid

3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 102604631) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID102604631
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2ccncc2)c1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-9-4-7-14(11(9)12(15)16)8-10-2-5-13-6-3-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyFQMSYSMIQBTQPO-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604735
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604494
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid
CID 102604584
1-(5-hydroxypentyl)-3-methylpyrrole-2-carboxylic acid
CID 102604662
2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
CID 91010573
6-methyl-4-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylic acid
CID 114038878
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
CID 102604848
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604585
octanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
CID 139176949
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
CID 122395602
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid (CID 102604631) is 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid is Cc1ccn(Cc2ccncc2)c1C(=O)O.
What is the InChIKey of 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is FQMSYSMIQBTQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-4-7-14(11(9)12(15)16)8-10-2-5-13-6-3-10/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid?
3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 102604631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).