4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid

C13H15N3O3 — CID 114038908

IUPAC4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
SMILESCC(C)n1cncc1Cn1ccc(=O)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-9(2)16-8-14-5-10(16)6-15-4-3-12(17)11(7-15)13(18)19/h3-5,7-9H,6H2,1-2H3,(H,18,19)
InChIKeyZXTPCPSIXNOYSJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.37
Rot. Bonds4

About 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid

4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 114038908) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
PubChem CID114038908
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
SMILESCC(C)n1cncc1Cn1ccc(=O)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-9(2)16-8-14-5-10(16)6-15-4-3-12(17)11(7-15)13(18)19/h3-5,7-9H,6H2,1-2H3,(H,18,19)
InChIKeyZXTPCPSIXNOYSJ-UHFFFAOYSA-N
XLogP1.37
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid (CID 114038908) is 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid is CC(C)n1cncc1Cn1ccc(=O)c(C(=O)O)c1.
What is the InChIKey of 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is ZXTPCPSIXNOYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(2)16-8-14-5-10(16)6-15-4-3-12(17)11(7-15)13(18)19/h3-5,7-9H,6H2,1-2H3,(H,18,19).
What are the key properties of 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114038908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).