2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one

C12H16N4O — CID 79823094

IUPAC2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2cc(C)nc(C)n2)[nH]1
InChIInChI=1S/C12H16N4O/c1-4-5-10-7-12(17)16(15-10)11-6-8(2)13-9(3)14-11/h6-7,15H,4-5H2,1-3H3
InChIKeyJMTTZMGTCXBSJA-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.52
Rot. Bonds3

About 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one

2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one (PubChem CID 79823094) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one
PubChem CID79823094
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2cc(C)nc(C)n2)[nH]1
InChIInChI=1S/C12H16N4O/c1-4-5-10-7-12(17)16(15-10)11-6-8(2)13-9(3)14-11/h6-7,15H,4-5H2,1-3H3
InChIKeyJMTTZMGTCXBSJA-UHFFFAOYSA-N
XLogP1.52
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one (CID 79823094) is 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one is CCCc1cc(=O)n(-c2cc(C)nc(C)n2)[nH]1.
What is the InChIKey of 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is JMTTZMGTCXBSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-4-5-10-7-12(17)16(15-10)11-6-8(2)13-9(3)14-11/h6-7,15H,4-5H2,1-3H3.
What are the key properties of 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one?
2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 232.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrimidin-4-yl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 79823094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).