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

C10H13F3N2O2 — CID 175504280

IUPAC2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)C(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C10H13F3N2O2/c11-9(10(12)13)7-5-8(16)15(14-7)6-1-3-17-4-2-6/h5-6,9-10,14H,1-4H2
InChIKeyHKVIKECHKIBMIX-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.80
Rot. Bonds3

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

2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 175504280) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID175504280
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)C(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C10H13F3N2O2/c11-9(10(12)13)7-5-8(16)15(14-7)6-1-3-17-4-2-6/h5-6,9-10,14H,1-4H2
InChIKeyHKVIKECHKIBMIX-UHFFFAOYSA-N
XLogP1.80
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.80
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
5-Difluoromethyl-2-(tetrahydro-pyran-4-yl)-2H-pyrazol-3-ol
CID 99110853
3-Methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-ol
CID 83671748
3-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-1H-Pyrazol-5-ol
CID 155451327
2-(oxan-4-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 164715761
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-acetyl-2-(oxan-4-yl)-1H-pyrazol-3-one
CID 83884959
5-(2-aminoethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
CID 83885444
2-(oxan-4-yl)-5-(2-oxopropyl)-1H-pyrazol-3-one
CID 83891673

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 175504280) is 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one is O=c1cc(C(F)C(F)F)[nH]n1C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is HKVIKECHKIBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c11-9(10(12)13)7-5-8(16)15(14-7)6-1-3-17-4-2-6/h5-6,9-10,14H,1-4H2.
What are the key properties of 2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one?
2-(oxan-4-yl)-5-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 250.22 g/mol, XLogP of 1.80, 3 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-(1,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 175504280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).