2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

C13H14N3O3- — CID 3976024

IUPAC2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
SMILESCC(C)C1(C)N=C(c2ncccc2C(=O)[O-])NC1=O
InChIInChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1
InChIKeyCLQMBPJKHLGMQK-UHFFFAOYSA-M
MW260.27 g/mol
LogP-0.26
Rot. Bonds3

About 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate (PubChem CID 3976024) has the molecular formula C13H14N3O3- and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
PubChem CID3976024
Molecular FormulaC13H14N3O3-
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
SMILESCC(C)C1(C)N=C(c2ncccc2C(=O)[O-])NC1=O
InChIInChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1
InChIKeyCLQMBPJKHLGMQK-UHFFFAOYSA-M
XLogP-0.26
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate (CID 3976024) is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The canonical SMILES for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate is CC(C)C1(C)N=C(c2ncccc2C(=O)[O-])NC1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The InChIKey is CLQMBPJKHLGMQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1.
What are the key properties of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate has a molecular weight of 260.27 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 3976024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).