1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one

C12H14F4N2O — CID 177210503

IUPAC1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)F)c2c1C(F)(F)C(C)C2C
InChIInChI=1S/C12H14F4N2O/c1-5(19)4-18-10-8(9(17-18)11(13)14)6(2)7(3)12(10,15)16/h6-7,11H,4H2,1-3H3
InChIKeyQBHNUJPHQFMJJR-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.25
Rot. Bonds3

About 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one

1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one (PubChem CID 177210503) has the molecular formula C12H14F4N2O and a molecular weight of 278.25 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one
PubChem CID177210503
Molecular FormulaC12H14F4N2O
Molecular Weight278.25 g/mol
Exact Mass278.10
IUPAC Name1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)F)c2c1C(F)(F)C(C)C2C
InChIInChI=1S/C12H14F4N2O/c1-5(19)4-18-10-8(9(17-18)11(13)14)6(2)7(3)12(10,15)16/h6-7,11H,4H2,1-3H3
InChIKeyQBHNUJPHQFMJJR-UHFFFAOYSA-N
XLogP3.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one (CID 177210503) is 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one is CC(=O)Cn1nc(C(F)F)c2c1C(F)(F)C(C)C2C.
What is the InChIKey of 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one?
The InChIKey is QBHNUJPHQFMJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O/c1-5(19)4-18-10-8(9(17-18)11(13)14)6(2)7(3)12(10,15)16/h6-7,11H,4H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one?
1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one has a molecular weight of 278.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 177210503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).