4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one

C10H16N2O2 — CID 164658483

IUPAC4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCOCC2)c(=O)c1C
InChIInChI=1S/C10H16N2O2/c1-7-8(2)11-12(10(7)13)9-3-5-14-6-4-9/h9,11H,3-6H2,1-2H3
InChIKeyQEJKNBPPLNQADW-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.14
Rot. Bonds1

About 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one

4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 164658483) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID164658483
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCOCC2)c(=O)c1C
InChIInChI=1S/C10H16N2O2/c1-7-8(2)11-12(10(7)13)9-3-5-14-6-4-9/h9,11H,3-6H2,1-2H3
InChIKeyQEJKNBPPLNQADW-UHFFFAOYSA-N
XLogP1.14
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-ol
CID 83671748
3-(dimethylamino)-2-methyl-N-(oxan-4-yl)but-2-enamide
CID 123595878
2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 164715761
3-amino-2-methyl-N-(oxan-4-yl)but-2-enamide
CID 173988014
5-methyl-2-(oxan-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-one
CID 105480669
5-Methyl-2-(oxan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 105499257
4-Amino-3-methyl-1-(oxan-4-yl)-1h-pyrazol-5-ol
CID 164658441
4-Bromo-3-methyl-1-(oxan-4-yl)-1h-pyrazol-5-ol
CID 164658486

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 164658483) is 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one is Cc1[nH]n(C2CCOCC2)c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is QEJKNBPPLNQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-8(2)11-12(10(7)13)9-3-5-14-6-4-9/h9,11H,3-6H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 164658483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).