1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one

C12H16F2N2O2 — CID 90162727

IUPAC1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)F)c2c1C(C)(O)CCC2
InChIInChI=1S/C12H16F2N2O2/c1-7(17)6-16-10-8(9(15-16)11(13)14)4-3-5-12(10,2)18/h11,18H,3-6H2,1-2H3
InChIKeyLKLJNUWORKBSOF-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.95
Rot. Bonds3

About 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one

1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one (PubChem CID 90162727) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one
PubChem CID90162727
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)F)c2c1C(C)(O)CCC2
InChIInChI=1S/C12H16F2N2O2/c1-7(17)6-16-10-8(9(15-16)11(13)14)4-3-5-12(10,2)18/h11,18H,3-6H2,1-2H3
InChIKeyLKLJNUWORKBSOF-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one?
The IUPAC name of 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one (CID 90162727) is 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one is CC(=O)Cn1nc(C(F)F)c2c1C(C)(O)CCC2.
What is the InChIKey of 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one?
The InChIKey is LKLJNUWORKBSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-7(17)6-16-10-8(9(15-16)11(13)14)4-3-5-12(10,2)18/h11,18H,3-6H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one?
1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one has a molecular weight of 258.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]propan-2-one is sourced from PubChem (CID 90162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).