(4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol

C12H16F2N2O2 — CID 168761818

IUPAC(4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol
SMILESO[C@H]1c2cnn(C3CCCCO3)c2CCC1(F)F
InChIInChI=1S/C12H16F2N2O2/c13-12(14)5-4-9-8(11(12)17)7-15-16(9)10-3-1-2-6-18-10/h7,10-11,17H,1-6H2/t10?,11-/m0/s1
InChIKeyZQRBWWBBRRYLPY-DTIOYNMSSA-N
MW258.27 g/mol
LogP2.20
Rot. Bonds1

About (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol

(4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol (PubChem CID 168761818) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol.

Molecular Properties

Compound Name(4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol
PubChem CID168761818
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol
SMILESO[C@H]1c2cnn(C3CCCCO3)c2CCC1(F)F
InChIInChI=1S/C12H16F2N2O2/c13-12(14)5-4-9-8(11(12)17)7-15-16(9)10-3-1-2-6-18-10/h7,10-11,17H,1-6H2/t10?,11-/m0/s1
InChIKeyZQRBWWBBRRYLPY-DTIOYNMSSA-N
XLogP2.20
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol?
The IUPAC name of (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol (CID 168761818) is (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol.
What is the SMILES notation for (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol?
The canonical SMILES for (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol is O[C@H]1c2cnn(C3CCCCO3)c2CCC1(F)F.
What is the InChIKey of (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol?
The InChIKey is ZQRBWWBBRRYLPY-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c13-12(14)5-4-9-8(11(12)17)7-15-16(9)10-3-1-2-6-18-10/h7,10-11,17H,1-6H2/t10?,11-/m0/s1.
What are the key properties of (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol?
(4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol has a molecular weight of 258.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-1-(oxan-2-yl)-6,7-dihydro-4H-indazol-4-ol is sourced from PubChem (CID 168761818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).