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

C9H11F3N2O2 — CID 155450961

IUPAC2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)7-5-8(15)14(13-7)6-1-3-16-4-2-6/h5-6,13H,1-4H2
InChIKeyMJSSQKIXEBRCNC-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.55
Rot. Bonds1

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

2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 155450961) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID155450961
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)7-5-8(15)14(13-7)6-1-3-16-4-2-6/h5-6,13H,1-4H2
InChIKeyMJSSQKIXEBRCNC-UHFFFAOYSA-N
XLogP1.55
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
CID 83880109
2-[2-(oxan-4-yl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
CID 83884958
5-tert-butyl-2-cyclohexyl-1H-pyrazol-3-one
CID 66021285
5-(1-aminopropan-2-yl)-2-(oxan-4-yl)-1H-pyrazol-3-one
CID 83892206
2-cyclobutyl-5-(difluoromethyl)-1H-pyrazol-3-one
CID 99110856
3-amino-1-(oxan-4-yl)-5-(trifluoromethyl)pyridin-2-one
CID 167134417
5-amino-2-cyclohexyl-1H-pyrazol-3-one
CID 46318268
(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97266037
(4S)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011
2-cyclopentyl-3-oxo-1H-pyrazole-5-carboxylic acid
CID 67363791
2-cyclopentyl-5-propan-2-yl-1H-pyrazol-3-one
CID 66020260
2-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 90988692

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 155450961) is 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is MJSSQKIXEBRCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)7-5-8(15)14(13-7)6-1-3-16-4-2-6/h5-6,13H,1-4H2.
What are the key properties of 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 236.19 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 155450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).