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

C11H14F2N2O — CID 90162123

IUPAC3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one
SMILESCC(C)n1nc(C(C)(F)F)c2c1CC(=O)C2
InChIInChI=1S/C11H14F2N2O/c1-6(2)15-9-5-7(16)4-8(9)10(14-15)11(3,12)13/h6H,4-5H2,1-3H3
InChIKeyIJVPXCZXWKJIQI-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.24
Rot. Bonds2

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

3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one (PubChem CID 90162123) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one
PubChem CID90162123
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one
SMILESCC(C)n1nc(C(C)(F)F)c2c1CC(=O)C2
InChIInChI=1S/C11H14F2N2O/c1-6(2)15-9-5-7(16)4-8(9)10(14-15)11(3,12)13/h6H,4-5H2,1-3H3
InChIKeyIJVPXCZXWKJIQI-UHFFFAOYSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7-Tetrahydro-5-oxo-1-methyl-3-trifluoromethyl-1H-indazole
CID 57367073
Ethyl 2-[3-(difluoromethyl)-5-oxo-4,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate
CID 71204585
9-Propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-5-one
CID 71204638
1-Methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-indazol-6-one
CID 72211324
1-Propan-2-yl-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one
CID 83861259
1-Methyl-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4-one
CID 83861303
3-(1,1-difluoroethyl)-1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 90162060
2-propan-2-yl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 90162068
9-(Difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
CID 90162102
3-(1,1-Difluoroethyl)-5,5-difluoro-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazole
CID 90162116
8-Propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
CID 90162170
1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one
CID 90162201

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one?
The IUPAC name of 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one (CID 90162123) is 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one is CC(C)n1nc(C(C)(F)F)c2c1CC(=O)C2.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one?
The InChIKey is IJVPXCZXWKJIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-6(2)15-9-5-7(16)4-8(9)10(14-15)11(3,12)13/h6H,4-5H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one?
3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one has a molecular weight of 228.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydrocyclopenta[d]pyrazol-5-one is sourced from PubChem (CID 90162123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).