5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile

C14H15BrN4O — CID 136531466

IUPAC5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cc(C#N)c(=O)n1Cc1ccn(C(C)C)n1
InChIInChI=1S/C14H15BrN4O/c1-9(2)19-5-4-12(17-19)8-18-10(3)13(15)6-11(7-16)14(18)20/h4-6,9H,8H2,1-3H3
InChIKeyLEITXZXJPZGFPQ-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.62
Rot. Bonds3

About 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile

5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile (PubChem CID 136531466) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile
PubChem CID136531466
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cc(C#N)c(=O)n1Cc1ccn(C(C)C)n1
InChIInChI=1S/C14H15BrN4O/c1-9(2)19-5-4-12(17-19)8-18-10(3)13(15)6-11(7-16)14(18)20/h4-6,9H,8H2,1-3H3
InChIKeyLEITXZXJPZGFPQ-UHFFFAOYSA-N
XLogP2.62
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile (CID 136531466) is 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile is Cc1c(Br)cc(C#N)c(=O)n1Cc1ccn(C(C)C)n1.
What is the InChIKey of 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile?
The InChIKey is LEITXZXJPZGFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-9(2)19-5-4-12(17-19)8-18-10(3)13(15)6-11(7-16)14(18)20/h4-6,9H,8H2,1-3H3.
What are the key properties of 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile?
5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile has a molecular weight of 335.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-oxo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 136531466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).