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

C10H13F3N2O2 — CID 137407967

IUPAC3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1C1CCOCC1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-6-4-9(16)14-15(6)8-2-3-17-5-7(8)10(11,12)13/h4,7-8H,2-3,5H2,1H3,(H,14,16)
InChIKeyNHHICTYGHKMPOM-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.62
Rot. Bonds1

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

3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one (PubChem CID 137407967) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one
PubChem CID137407967
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1C1CCOCC1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-6-4-9(16)14-15(6)8-2-3-17-5-7(8)10(11,12)13/h4,7-8H,2-3,5H2,1H3,(H,14,16)
InChIKeyNHHICTYGHKMPOM-UHFFFAOYSA-N
XLogP1.62
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one (CID 137407967) is 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one is Cc1cc(=O)[nH]n1C1CCOCC1C(F)(F)F.
What is the InChIKey of 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one?
The InChIKey is NHHICTYGHKMPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-6-4-9(16)14-15(6)8-2-3-17-5-7(8)10(11,12)13/h4,7-8H,2-3,5H2,1H3,(H,14,16).
What are the key properties of 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one?
3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one has a molecular weight of 250.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(trifluoromethyl)oxan-4-yl]-1H-pyrazol-5-one is sourced from PubChem (CID 137407967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).