2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

C11H15F3N2O2 — CID 55105787

IUPAC2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1C1CCCCCC1O
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)9-6-10(18)16(15-9)7-4-2-1-3-5-8(7)17/h7-8,17H,1-6H2
InChIKeyBTAUIAHGMSAYJO-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.83
Rot. Bonds1

About 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 55105787) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID55105787
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1C1CCCCCC1O
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)9-6-10(18)16(15-9)7-4-2-1-3-5-8(7)17/h7-8,17H,1-6H2
InChIKeyBTAUIAHGMSAYJO-UHFFFAOYSA-N
XLogP1.83
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 55105787) is 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is O=C1CC(C(F)(F)F)=NN1C1CCCCCC1O.
What is the InChIKey of 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is BTAUIAHGMSAYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c12-11(13,14)9-6-10(18)16(15-9)7-4-2-1-3-5-8(7)17/h7-8,17H,1-6H2.
What are the key properties of 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 264.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 55105787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).