(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone

C16H17F3N2O3 — CID 27136793

IUPAC(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C([C@@H](O)c1ccccc1)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)15(24)11-8-4-5-9-12(11)20-21(15)14(23)13(22)10-6-2-1-3-7-10/h1-3,6-7,11,13,22,24H,4-5,8-9H2/t11-,13-,15+/m0/s1
InChIKeyZXLZLSNZIKJGSM-CORIIIEPSA-N
MW342.32 g/mol
LogP2.36
Rot. Bonds2

About (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone

(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 27136793) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone
PubChem CID27136793
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone
SMILESO=C([C@@H](O)c1ccccc1)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)15(24)11-8-4-5-9-12(11)20-21(15)14(23)13(22)10-6-2-1-3-7-10/h1-3,6-7,11,13,22,24H,4-5,8-9H2/t11-,13-,15+/m0/s1
InChIKeyZXLZLSNZIKJGSM-CORIIIEPSA-N
XLogP2.36
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367082
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 50754290
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
CID 7343203
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
CID 7248074
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
CID 784689
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-cyclopropylmethanone
CID 1160556
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 784657
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone
CID 829927
(4-chlorophenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 2878044
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117564
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117568

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone (CID 27136793) is (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone is O=C([C@@H](O)c1ccccc1)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is ZXLZLSNZIKJGSM-CORIIIEPSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)15(24)11-8-4-5-9-12(11)20-21(15)14(23)13(22)10-6-2-1-3-7-10/h1-3,6-7,11,13,22,24H,4-5,8-9H2/t11-,13-,15+/m0/s1.
What are the key properties of (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone?
(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 342.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 27136793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).