2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C10H13F3N2O2 — CID 66023159

IUPAC2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1C1CCCCC1O
InChIInChI=1S/C10H13F3N2O2/c11-10(12,13)8-5-9(17)15(14-8)6-3-1-2-4-7(6)16/h5-7,14,16H,1-4H2
InChIKeyMYUYXDSCCMKJTP-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.67
Rot. Bonds1

About 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66023159) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66023159
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1C1CCCCC1O
InChIInChI=1S/C10H13F3N2O2/c11-10(12,13)8-5-9(17)15(14-8)6-3-1-2-4-7(6)16/h5-7,14,16H,1-4H2
InChIKeyMYUYXDSCCMKJTP-UHFFFAOYSA-N
XLogP1.67
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66023159) is 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1C1CCCCC1O.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is MYUYXDSCCMKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c11-10(12,13)8-5-9(17)15(14-8)6-3-1-2-4-7(6)16/h5-7,14,16H,1-4H2.
What are the key properties of 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 250.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66023159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).