(4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol

C13H17F5N2O — CID 168761893

IUPAC(4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol
SMILESCc1nn(CCC(C)C(F)(F)F)c2c1[C@H](O)C(F)(F)CC2
InChIInChI=1S/C13H17F5N2O/c1-7(13(16,17)18)4-6-20-9-3-5-12(14,15)11(21)10(9)8(2)19-20/h7,11,21H,3-6H2,1-2H3/t7?,11-/m0/s1
InChIKeyPAZCXNYDHJHNPP-QRIDDKLISA-N
MW312.28 g/mol
LogP3.39
Rot. Bonds3

About (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol

(4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol (PubChem CID 168761893) has the molecular formula C13H17F5N2O and a molecular weight of 312.28 g/mol. Its IUPAC name is (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol.

Molecular Properties

Compound Name(4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol
PubChem CID168761893
Molecular FormulaC13H17F5N2O
Molecular Weight312.28 g/mol
Exact Mass312.13
IUPAC Name(4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol
SMILESCc1nn(CCC(C)C(F)(F)F)c2c1[C@H](O)C(F)(F)CC2
InChIInChI=1S/C13H17F5N2O/c1-7(13(16,17)18)4-6-20-9-3-5-12(14,15)11(21)10(9)8(2)19-20/h7,11,21H,3-6H2,1-2H3/t7?,11-/m0/s1
InChIKeyPAZCXNYDHJHNPP-QRIDDKLISA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol?
The IUPAC name of (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol (CID 168761893) is (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol.
What is the SMILES notation for (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol?
The canonical SMILES for (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol is Cc1nn(CCC(C)C(F)(F)F)c2c1[C@H](O)C(F)(F)CC2.
What is the InChIKey of (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol?
The InChIKey is PAZCXNYDHJHNPP-QRIDDKLISA-N. The full InChI is InChI=1S/C13H17F5N2O/c1-7(13(16,17)18)4-6-20-9-3-5-12(14,15)11(21)10(9)8(2)19-20/h7,11,21H,3-6H2,1-2H3/t7?,11-/m0/s1.
What are the key properties of (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol?
(4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol has a molecular weight of 312.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-3-methyl-1-(4,4,4-trifluoro-3-methylbutyl)-6,7-dihydro-4H-indazol-4-ol is sourced from PubChem (CID 168761893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).