[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone

C17H19F3N2O3 — CID 7187969

IUPAC[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C3CC[C@H](C)C[C@@H]3[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O3/c1-10-3-8-14-13(9-10)16(24,17(18,19)20)22(21-14)15(23)11-4-6-12(25-2)7-5-11/h4-7,10,13,24H,3,8-9H2,1-2H3/t10-,13-,16-/m0/s1
InChIKeyCCAYADAYTHNJEP-NKFCBESUSA-N
MW356.34 g/mol
LogP3.19
Rot. Bonds2

About [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone

[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 7187969) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID7187969
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C3CC[C@H](C)C[C@@H]3[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O3/c1-10-3-8-14-13(9-10)16(24,17(18,19)20)22(21-14)15(23)11-4-6-12(25-2)7-5-11/h4-7,10,13,24H,3,8-9H2,1-2H3/t10-,13-,16-/m0/s1
InChIKeyCCAYADAYTHNJEP-NKFCBESUSA-N
XLogP3.19
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone
CID 92650683
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 7111560
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 126347229
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 6552275
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(furan-2-yl)methanone
CID 6542780
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-phenoxyethanone
CID 6549466
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
(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide
CID 92823839
[(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone
CID 124835047
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methoxyphenyl)methanone
CID 829921
1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
CID 126352630

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone (CID 7187969) is [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2N=C3CC[C@H](C)C[C@@H]3[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is CCAYADAYTHNJEP-NKFCBESUSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-10-3-8-14-13(9-10)16(24,17(18,19)20)22(21-14)15(23)11-4-6-12(25-2)7-5-11/h4-7,10,13,24H,3,8-9H2,1-2H3/t10-,13-,16-/m0/s1.
What are the key properties of [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 356.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 7187969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).