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

C17H18ClF3N2O3 — CID 2916646

IUPAC2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
SMILESCc1cc(OCC(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H18ClF3N2O3/c1-10-8-11(6-7-13(10)18)26-9-15(24)23-16(25,17(19,20)21)12-4-2-3-5-14(12)22-23/h6-8,12,25H,2-5,9H2,1H3
InChIKeyKJKDKGWDCIMMLR-UHFFFAOYSA-N
MW390.79 g/mol
LogP3.67
Rot. Bonds3

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

2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone (PubChem CID 2916646) has the molecular formula C17H18ClF3N2O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
PubChem CID2916646
Molecular FormulaC17H18ClF3N2O3
Molecular Weight390.79 g/mol
Exact Mass390.10
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
SMILESCc1cc(OCC(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H18ClF3N2O3/c1-10-8-11(6-7-13(10)18)26-9-15(24)23-16(25,17(19,20)21)12-4-2-3-5-14(12)22-23/h6-8,12,25H,2-5,9H2,1H3
InChIKeyKJKDKGWDCIMMLR-UHFFFAOYSA-N
XLogP3.67
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone 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 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone (CID 2916646) is 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone is Cc1cc(OCC(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
The InChIKey is KJKDKGWDCIMMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3/c1-10-8-11(6-7-13(10)18)26-9-15(24)23-16(25,17(19,20)21)12-4-2-3-5-14(12)22-23/h6-8,12,25H,2-5,9H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone has a molecular weight of 390.79 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone is sourced from PubChem (CID 2916646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).