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

C9H14N2O2 — CID 83671748

IUPAC5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H14N2O2/c1-7-6-9(12)11(10-7)8-2-4-13-5-3-8/h6,8,10H,2-5H2,1H3
InChIKeyOALAXCWWRDNDSG-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.84
Rot. Bonds1

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

5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 83671748) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID83671748
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H14N2O2/c1-7-6-9(12)11(10-7)8-2-4-13-5-3-8/h6,8,10H,2-5H2,1H3
InChIKeyOALAXCWWRDNDSG-UHFFFAOYSA-N
XLogP0.84
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one
CID 137407967
2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 155450961
1-(Tetrahydro-2H-pyran-4-yl)-3-(2,2,2-trifluoroethyl)-1H-pyrazol-5-ol
CID 162512320
2-(3-fluoro-3-methyloxan-4-yl)-3-methyl-1H-pyrazol-5-one
CID 168240728
2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 175504280
5-Difluoromethyl-2-(tetrahydro-pyran-4-yl)-2H-pyrazol-3-ol
CID 99110853
5-methyl-2-(oxan-3-yl)-1H-pyrazol-3-one
CID 91506756
2-(3,3-dimethyloxan-4-yl)-3-methyl-1H-pyrazol-5-one
CID 137407975
3,4-Dimethyl-1-(oxan-4-yl)-1h-pyrazol-5-ol
CID 164658483
2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 164715761
3-methyl-2-(3-methyloxan-4-yl)-1H-pyrazol-5-one
CID 168240834
2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile
CID 83878302

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 83671748) is 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one is Cc1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is OALAXCWWRDNDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-6-9(12)11(10-7)8-2-4-13-5-3-8/h6,8,10H,2-5H2,1H3.
What are the key properties of 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 83671748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).