5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one

C13H18N4O — CID 2984810

IUPAC5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one
SMILESCc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1
InChIInChI=1S/C13H18N4O/c1-8-6-9(2)15-12(14-8)17-11(18)7-10(16-17)13(3,4)5/h6H,7H2,1-5H3
InChIKeyJBZKCAYYLBCCCC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.23
Rot. Bonds1

About 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one

5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one (PubChem CID 2984810) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one
PubChem CID2984810
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one
SMILESCc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1
InChIInChI=1S/C13H18N4O/c1-8-6-9(2)15-12(14-8)17-11(18)7-10(16-17)13(3,4)5/h6H,7H2,1-5H3
InChIKeyJBZKCAYYLBCCCC-UHFFFAOYSA-N
XLogP2.23
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one (CID 2984810) is 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one is Cc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1.
What is the InChIKey of 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one?
The InChIKey is JBZKCAYYLBCCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-6-9(2)15-12(14-8)17-11(18)7-10(16-17)13(3,4)5/h6H,7H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one?
5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one has a molecular weight of 246.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 2984810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).