(6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

C12H17F3N2 — CID 170413494

IUPAC(6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)(C)[C@H]1CCc2c(C(F)(F)F)n[nH]c2C1
InChIInChI=1S/C12H17F3N2/c1-11(2,3)7-4-5-8-9(6-7)16-17-10(8)12(13,14)15/h7H,4-6H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyWQQCZZDGKPNHPR-ZETCQYMHSA-N
MW246.28 g/mol
LogP3.58
Rot. Bonds

About (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

(6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 170413494) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name(6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID170413494
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name(6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)(C)[C@H]1CCc2c(C(F)(F)F)n[nH]c2C1
InChIInChI=1S/C12H17F3N2/c1-11(2,3)7-4-5-8-9(6-7)16-17-10(8)12(13,14)15/h7H,4-6H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyWQQCZZDGKPNHPR-ZETCQYMHSA-N
XLogP3.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Pentyl-4,5,6,7-tetrahydro-1H-indazole
CID 585962
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 2802863
3-butyl-N-ethoxy-6,6-dimethyl-5,7-dihydroindazol-4-amine
CID 135569083
3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one oxime
CID 135449177
6,6-Dimethyl-3-propyl-1,5,6,7-tetrahydro-indazol-4-one O-ethyl-oxime
CID 135403078
3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole
CID 852826
3-methyl-4,5,6,7-tetrahydro-1H-indazole
CID 312127
(NE)-N-(3-ethyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
CID 135415460
3-ethyl-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one oxime
CID 135449200
3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 19616647
(NZ)-N-(3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
CID 135455121
3-Butyl-6,6-dimethyl-1,5,6,7-tetrahydro-indazol-4-one oxime
CID 135473392

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (CID 170413494) is (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole is CC(C)(C)[C@H]1CCc2c(C(F)(F)F)n[nH]c2C1.
What is the InChIKey of (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is WQQCZZDGKPNHPR-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-11(2,3)7-4-5-8-9(6-7)16-17-10(8)12(13,14)15/h7H,4-6H2,1-3H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
(6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 246.28 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 170413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).