2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one

C12H17F3N2O — CID 167746951

IUPAC2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one
SMILESCC1CCC(N2N=C(CC(F)(F)F)CC2=O)CC1
InChIInChI=1S/C12H17F3N2O/c1-8-2-4-10(5-3-8)17-11(18)6-9(16-17)7-12(13,14)15/h8,10H,2-7H2,1H3
InChIKeyKKXHBMHBQBYNIM-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.11
Rot. Bonds2

About 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one

2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one (PubChem CID 167746951) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one
PubChem CID167746951
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one
SMILESCC1CCC(N2N=C(CC(F)(F)F)CC2=O)CC1
InChIInChI=1S/C12H17F3N2O/c1-8-2-4-10(5-3-8)17-11(18)6-9(16-17)7-12(13,14)15/h8,10H,2-7H2,1H3
InChIKeyKKXHBMHBQBYNIM-UHFFFAOYSA-N
XLogP3.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one (CID 167746951) is 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one is CC1CCC(N2N=C(CC(F)(F)F)CC2=O)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one?
The InChIKey is KKXHBMHBQBYNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8-2-4-10(5-3-8)17-11(18)6-9(16-17)7-12(13,14)15/h8,10H,2-7H2,1H3.
What are the key properties of 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one?
2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one has a molecular weight of 262.27 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-5-(2,2,2-trifluoroethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 167746951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).