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

C17H19F3N2O3 — CID 6549466

IUPAC1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
SMILESC[C@@H]1CCC2=NN(C(=O)COc3ccccc3)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H19F3N2O3/c1-11-7-8-14-13(9-11)16(24,17(18,19)20)22(21-14)15(23)10-25-12-5-3-2-4-6-12/h2-6,11,13,24H,7-10H2,1H3/t11-,13-,16+/m1/s1
InChIKeyFECRCSVXVHLIBM-KFNAQCHYSA-N
MW356.34 g/mol
LogP2.95
Rot. Bonds3

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

1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone (PubChem CID 6549466) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
PubChem CID6549466
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
SMILESC[C@@H]1CCC2=NN(C(=O)COc3ccccc3)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C17H19F3N2O3/c1-11-7-8-14-13(9-11)16(24,17(18,19)20)22(21-14)15(23)10-25-12-5-3-2-4-6-12/h2-6,11,13,24H,7-10H2,1H3/t11-,13-,16+/m1/s1
InChIKeyFECRCSVXVHLIBM-KFNAQCHYSA-N
XLogP2.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 99735832
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 126366364
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
CID 126356718
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
CID 126358709
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 39368903
ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126061763
[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 7187969
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 6552275
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
CID 1278543
2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
CID 46271087
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,5-dimethylphenoxy)ethanone
CID 1166337

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone (CID 6549466) is 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone is C[C@@H]1CCC2=NN(C(=O)COc3ccccc3)[C@@](O)(C(F)(F)F)[C@@H]2C1.
What is the InChIKey of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone?
The InChIKey is FECRCSVXVHLIBM-KFNAQCHYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-11-7-8-14-13(9-11)16(24,17(18,19)20)22(21-14)15(23)10-25-12-5-3-2-4-6-12/h2-6,11,13,24H,7-10H2,1H3/t11-,13-,16+/m1/s1.
What are the key properties of 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone?
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone has a molecular weight of 356.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 6549466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).