[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone

C16H17F3N2O2 — CID 92650683

IUPAC[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone
SMILESC[C@@H]1CCC2=NN(C(=O)c3ccccc3)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C16H17F3N2O2/c1-10-7-8-13-12(9-10)15(23,16(17,18)19)21(20-13)14(22)11-5-3-2-4-6-11/h2-6,10,12,23H,7-9H2,1H3/t10-,12-,15+/m1/s1
InChIKeyCOBBJWJPCONBFQ-HCKVZZMMSA-N
MW326.32 g/mol
LogP3.19
Rot. Bonds1

About [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone

[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone (PubChem CID 92650683) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone
PubChem CID92650683
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone
SMILESC[C@@H]1CCC2=NN(C(=O)c3ccccc3)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C16H17F3N2O2/c1-10-7-8-13-12(9-10)15(23,16(17,18)19)21(20-13)14(22)11-5-3-2-4-6-11/h2-6,10,12,23H,7-9H2,1H3/t10-,12-,15+/m1/s1
InChIKeyCOBBJWJPCONBFQ-HCKVZZMMSA-N
XLogP3.19
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 6552275
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 7111560
[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 7187969
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
CID 124834685
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(furan-2-yl)methanone
CID 6542780
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 6549466
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
CID 126356718
(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide
CID 92823839
ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126061763
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methylphenoxy)ethanone
CID 7187974
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367082

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone?
The IUPAC name of [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone (CID 92650683) is [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone is C[C@@H]1CCC2=NN(C(=O)c3ccccc3)[C@@](O)(C(F)(F)F)[C@@H]2C1.
What is the InChIKey of [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone?
The InChIKey is COBBJWJPCONBFQ-HCKVZZMMSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10-7-8-13-12(9-10)15(23,16(17,18)19)21(20-13)14(22)11-5-3-2-4-6-11/h2-6,10,12,23H,7-9H2,1H3/t10-,12-,15+/m1/s1.
What are the key properties of [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone?
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone has a molecular weight of 326.32 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone is sourced from PubChem (CID 92650683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).