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

C18H21F3N2O3 — CID 126187344

IUPAC1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C3[C@H](C)CCC[C@H]3[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O3/c1-11-4-3-5-14-16(11)22-23(17(14,25)18(19,20)21)15(24)10-12-6-8-13(26-2)9-7-12/h6-9,11,14,25H,3-5,10H2,1-2H3/t11-,14-,17+/m1/s1
InChIKeyVNWCKAQXALFLHF-ZLENFMNRSA-N
MW370.37 g/mol
LogP3.12
Rot. Bonds3

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

1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 126187344) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID126187344
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C3[C@H](C)CCC[C@H]3[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O3/c1-11-4-3-5-14-16(11)22-23(17(14,25)18(19,20)21)15(24)10-12-6-8-13(26-2)9-7-12/h6-9,11,14,25H,3-5,10H2,1-2H3/t11-,14-,17+/m1/s1
InChIKeyVNWCKAQXALFLHF-ZLENFMNRSA-N
XLogP3.12
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

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
1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one
CID 3824905
[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone
CID 6546260
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 39368903
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1282253
1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3147082
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
CID 1208447
1-[(3R,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100000
1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100003
[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 7187969
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methoxyphenyl)methanone
CID 829921
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone (CID 126187344) is 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2N=C3[C@H](C)CCC[C@H]3[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is VNWCKAQXALFLHF-ZLENFMNRSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-11-4-3-5-14-16(11)22-23(17(14,25)18(19,20)21)15(24)10-12-6-8-13(26-2)9-7-12/h6-9,11,14,25H,3-5,10H2,1-2H3/t11-,14-,17+/m1/s1.
What are the key properties of 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone?
1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 370.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 126187344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).