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

C16H17F3N2O3 — CID 829927

IUPAC[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-24-13-9-5-2-6-10(13)14(22)21-15(23,16(17,18)19)11-7-3-4-8-12(11)20-21/h2,5-6,9,11,23H,3-4,7-8H2,1H3/t11-,15-/m1/s1
InChIKeyKTNYFKVEQILOGW-IAQYHMDHSA-N
MW342.32 g/mol
LogP2.95
Rot. Bonds2

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

[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone (PubChem CID 829927) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone
PubChem CID829927
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-24-13-9-5-2-6-10(13)14(22)21-15(23,16(17,18)19)11-7-3-4-8-12(11)20-21/h2,5-6,9,11,23H,3-4,7-8H2,1H3/t11-,15-/m1/s1
InChIKeyKTNYFKVEQILOGW-IAQYHMDHSA-N
XLogP2.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone
CID 780864
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079197
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 50754290
2-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
CID 126353801
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367082
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
CID 784689
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methylphenyl)methanone
CID 797530
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117564
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
CID 7248074
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-cyclopropylmethanone
CID 1160556
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
CID 1208447

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone (CID 829927) is [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone?
The InChIKey is KTNYFKVEQILOGW-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-24-13-9-5-2-6-10(13)14(22)21-15(23,16(17,18)19)11-7-3-4-8-12(11)20-21/h2,5-6,9,11,23H,3-4,7-8H2,1H3/t11-,15-/m1/s1.
What are the key properties of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone?
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone has a molecular weight of 342.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 829927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).