7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one

C8H8F2N2O — CID 123912777

IUPAC7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one
SMILESO=C1CCC(F)(F)Cc2[nH]ncc21
InChIInChI=1S/C8H8F2N2O/c9-8(10)2-1-7(13)5-4-11-12-6(5)3-8/h4H,1-3H2,(H,11,12)
InChIKeyJTWRDPNJIKADTQ-UHFFFAOYSA-N
MW186.16 g/mol
LogP1.56
Rot. Bonds

About 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one

7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one (PubChem CID 123912777) has the molecular formula C8H8F2N2O and a molecular weight of 186.16 g/mol. Its IUPAC name is 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one.

Molecular Properties

Compound Name7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one
PubChem CID123912777
Molecular FormulaC8H8F2N2O
Molecular Weight186.16 g/mol
Exact Mass186.06
IUPAC Name7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one
SMILESO=C1CCC(F)(F)Cc2[nH]ncc21
InChIInChI=1S/C8H8F2N2O/c9-8(10)2-1-7(13)5-4-11-12-6(5)3-8/h4H,1-3H2,(H,11,12)
InChIKeyJTWRDPNJIKADTQ-UHFFFAOYSA-N
XLogP1.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The IUPAC name of 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one (CID 123912777) is 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one.
What is the SMILES notation for 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The canonical SMILES for 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one is O=C1CCC(F)(F)Cc2[nH]ncc21.
What is the InChIKey of 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The InChIKey is JTWRDPNJIKADTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O/c9-8(10)2-1-7(13)5-4-11-12-6(5)3-8/h4H,1-3H2,(H,11,12).
What are the key properties of 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one?
7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one has a molecular weight of 186.16 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-1,5,6,8-tetrahydrocyclohepta[d]pyrazol-4-one is sourced from PubChem (CID 123912777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).