1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid

C18H16N2O2 — CID 91904109

IUPAC1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid
SMILESCc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)O
InChIInChI=1S/C18H16N2O2/c1-13-4-2-3-5-15(13)11-20-12-16(10-17(20)18(21)22)14-6-8-19-9-7-14/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyYSVPMBFHZMCXKZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.61
Rot. Bonds4

About 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid

1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid (PubChem CID 91904109) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid
PubChem CID91904109
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid
SMILESCc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)O
InChIInChI=1S/C18H16N2O2/c1-13-4-2-3-5-15(13)11-20-12-16(10-17(20)18(21)22)14-6-8-19-9-7-14/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyYSVPMBFHZMCXKZ-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid (CID 91904109) is 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid is Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid?
The InChIKey is YSVPMBFHZMCXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-4-2-3-5-15(13)11-20-12-16(10-17(20)18(21)22)14-6-8-19-9-7-14/h2-10,12H,11H2,1H3,(H,21,22).
What are the key properties of 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid?
1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 91904109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).