5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one

C11H16F2N2O2 — CID 66020486

IUPAC5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1C1CCCCCC1O
InChIInChI=1S/C11H16F2N2O2/c12-11(13)7-6-10(17)15(14-7)8-4-2-1-3-5-9(8)16/h6,8-9,11,14,16H,1-5H2
InChIKeyVMHYWPBVJRGIRP-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.98
Rot. Bonds2

About 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one

5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one (PubChem CID 66020486) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one
PubChem CID66020486
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1C1CCCCCC1O
InChIInChI=1S/C11H16F2N2O2/c12-11(13)7-6-10(17)15(14-7)8-4-2-1-3-5-9(8)16/h6,8-9,11,14,16H,1-5H2
InChIKeyVMHYWPBVJRGIRP-UHFFFAOYSA-N
XLogP1.98
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one (CID 66020486) is 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one is O=c1cc(C(F)F)[nH]n1C1CCCCCC1O.
What is the InChIKey of 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one?
The InChIKey is VMHYWPBVJRGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c12-11(13)7-6-10(17)15(14-7)8-4-2-1-3-5-9(8)16/h6,8-9,11,14,16H,1-5H2.
What are the key properties of 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one?
5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one has a molecular weight of 246.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(2-hydroxycycloheptyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).