3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one

C12H16F2N2O — CID 129128441

IUPAC3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)n1nc(C(C)(F)F)c2c1CCCC2=O
InChIInChI=1S/C12H16F2N2O/c1-7(2)16-8-5-4-6-9(17)10(8)11(15-16)12(3,13)14/h7H,4-6H2,1-3H3
InChIKeyBEPXKDAKVFBGEN-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.09
Rot. Bonds2

About 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one

3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 129128441) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID129128441
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)n1nc(C(C)(F)F)c2c1CCCC2=O
InChIInChI=1S/C12H16F2N2O/c1-7(2)16-8-5-4-6-9(17)10(8)11(15-16)12(3,13)14/h7H,4-6H2,1-3H3
InChIKeyBEPXKDAKVFBGEN-UHFFFAOYSA-N
XLogP3.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one (CID 129128441) is 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one is CC(C)n1nc(C(C)(F)F)c2c1CCCC2=O.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is BEPXKDAKVFBGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-7(2)16-8-5-4-6-9(17)10(8)11(15-16)12(3,13)14/h7H,4-6H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 242.27 g/mol, XLogP of 3.09, 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-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 129128441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).