3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C15H16F2N2O — CID 91755998

IUPAC3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cc(F)cc(F)c3)=NNC2C1
InChIInChI=1S/C15H16F2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)8-3-9(16)5-10(17)4-8/h3-5,11,13,18H,6-7H2,1-2H3
InChIKeyPJHDTWQTYUMZQD-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.65
Rot. Bonds1

About 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 91755998) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID91755998
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cc(F)cc(F)c3)=NNC2C1
InChIInChI=1S/C15H16F2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)8-3-9(16)5-10(17)4-8/h3-5,11,13,18H,6-7H2,1-2H3
InChIKeyPJHDTWQTYUMZQD-UHFFFAOYSA-N
XLogP2.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,5-difluoro-4-methylphenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969069
1-[3-[(E)-but-2-en-2-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-fluoro-4-(trifluoromethyl)phenyl]nonan-4-one;ethane
CID 176969075
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one
CID 176969112
6-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969186
6-(4-fluorophenyl)-1-[3-[(2Z,4E)-octa-2,4,6-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969311
3-(2,4-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755608
3-(3-fluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755646
6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755686
6,6-dimethyl-3-[2-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755687
3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755738
3-(4-fluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755769
3-(2-fluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755781

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 91755998) is 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)C2C(c3cc(F)cc(F)c3)=NNC2C1.
What is the InChIKey of 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is PJHDTWQTYUMZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)8-3-9(16)5-10(17)4-8/h3-5,11,13,18H,6-7H2,1-2H3.
What are the key properties of 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 278.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 91755998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).