2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one

C11H18N2O2 — CID 137407975

IUPAC2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1C1CCOCC1(C)C
InChIInChI=1S/C11H18N2O2/c1-8-6-10(14)12-13(8)9-4-5-15-7-11(9,2)3/h6,9H,4-5,7H2,1-3H3,(H,12,14)
InChIKeyAHOXNGCLGPWUMJ-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.47
Rot. Bonds1

About 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one

2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one (PubChem CID 137407975) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one
PubChem CID137407975
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1C1CCOCC1(C)C
InChIInChI=1S/C11H18N2O2/c1-8-6-10(14)12-13(8)9-4-5-15-7-11(9,2)3/h6,9H,4-5,7H2,1-3H3,(H,12,14)
InChIKeyAHOXNGCLGPWUMJ-UHFFFAOYSA-N
XLogP1.47
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one (CID 137407975) is 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one is Cc1cc(=O)[nH]n1C1CCOCC1(C)C.
What is the InChIKey of 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one?
The InChIKey is AHOXNGCLGPWUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8-6-10(14)12-13(8)9-4-5-15-7-11(9,2)3/h6,9H,4-5,7H2,1-3H3,(H,12,14).
What are the key properties of 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one?
2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one has a molecular weight of 210.28 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 137407975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).