2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C14H14F2N2O — CID 60646538

IUPAC2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=C1C2CCCCCC2=NN1c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N2O/c15-9-6-7-13(11(16)8-9)18-14(19)10-4-2-1-3-5-12(10)17-18/h6-8,10H,1-5H2
InChIKeyOHURIRKXBRXJQM-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.25
Rot. Bonds1

About 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 60646538) has the molecular formula C14H14F2N2O and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID60646538
Molecular FormulaC14H14F2N2O
Molecular Weight264.27 g/mol
Exact Mass264.11
IUPAC Name2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=C1C2CCCCCC2=NN1c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N2O/c15-9-6-7-13(11(16)8-9)18-14(19)10-4-2-1-3-5-12(10)17-18/h6-8,10H,1-5H2
InChIKeyOHURIRKXBRXJQM-UHFFFAOYSA-N
XLogP3.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 60646538) is 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is O=C1C2CCCCCC2=NN1c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is OHURIRKXBRXJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O/c15-9-6-7-13(11(16)8-9)18-14(19)10-4-2-1-3-5-12(10)17-18/h6-8,10H,1-5H2.
What are the key properties of 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 264.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 60646538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).