1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one

C18H21F3N2O4 — CID 50754290

IUPAC1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O4/c1-11(27-15-10-6-5-9-14(15)26-2)16(24)23-17(25,18(19,20)21)12-7-3-4-8-13(12)22-23/h5-6,9-12,25H,3-4,7-8H2,1-2H3
InChIKeyWFGLHKUIGGPQAH-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.10
Rot. Bonds4

About 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one

1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one (PubChem CID 50754290) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one
PubChem CID50754290
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O4/c1-11(27-15-10-6-5-9-14(15)26-2)16(24)23-17(25,18(19,20)21)12-7-3-4-8-13(12)22-23/h5-6,9-12,25H,3-4,7-8H2,1-2H3
InChIKeyWFGLHKUIGGPQAH-UHFFFAOYSA-N
XLogP3.10
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one?
The IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one (CID 50754290) is 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one is COc1ccccc1OC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F.
What is the InChIKey of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one?
The InChIKey is WFGLHKUIGGPQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-11(27-15-10-6-5-9-14(15)26-2)16(24)23-17(25,18(19,20)21)12-7-3-4-8-13(12)22-23/h5-6,9-12,25H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one?
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one has a molecular weight of 386.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 50754290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).