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

C17H19F3N2O2 — CID 1208447

IUPAC1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O2/c1-11-6-8-12(9-7-11)10-15(23)22-16(24,17(18,19)20)13-4-2-3-5-14(13)21-22/h6-9,13,24H,2-5,10H2,1H3/t13-,16+/m0/s1
InChIKeyINOBVGJAHJEWPW-XJKSGUPXSA-N
MW340.35 g/mol
LogP3.18
Rot. Bonds2

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

1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone (PubChem CID 1208447) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
PubChem CID1208447
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O2/c1-11-6-8-12(9-7-11)10-15(23)22-16(24,17(18,19)20)13-4-2-3-5-14(13)21-22/h6-9,13,24H,2-5,10H2,1H3/t13-,16+/m0/s1
InChIKeyINOBVGJAHJEWPW-XJKSGUPXSA-N
XLogP3.18
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 1111753
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,5-dimethylphenoxy)ethanone
CID 1166337
1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 92902938
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 2916993
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methylphenyl)methanone
CID 797530
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 39368903
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
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
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone
CID 780864
[(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
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
CID 784689

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone (CID 1208447) is 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is INOBVGJAHJEWPW-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-11-6-8-12(9-7-11)10-15(23)22-16(24,17(18,19)20)13-4-2-3-5-14(13)21-22/h6-9,13,24H,2-5,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone?
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 340.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 1208447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).