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

C11H16F2N2O — CID 66022527

IUPAC2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1C1CCCCCC1
InChIInChI=1S/C11H16F2N2O/c12-11(13)9-7-10(16)15(14-9)8-5-3-1-2-4-6-8/h7-8,11,14H,1-6H2
InChIKeyJKYSCADSBSCQJS-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.01
Rot. Bonds2

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

2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one (PubChem CID 66022527) has the molecular formula C11H16F2N2O and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one
PubChem CID66022527
Molecular FormulaC11H16F2N2O
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1C1CCCCCC1
InChIInChI=1S/C11H16F2N2O/c12-11(13)9-7-10(16)15(14-9)8-5-3-1-2-4-6-8/h7-8,11,14H,1-6H2
InChIKeyJKYSCADSBSCQJS-UHFFFAOYSA-N
XLogP3.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one (CID 66022527) is 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)F)[nH]n1C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one?
The InChIKey is JKYSCADSBSCQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O/c12-11(13)9-7-10(16)15(14-9)8-5-3-1-2-4-6-8/h7-8,11,14H,1-6H2.
What are the key properties of 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one?
2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one has a molecular weight of 230.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-(difluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).