3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one

C17H17F3N2O2 — CID 672542

IUPAC3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H17F3N2O2/c1-10-15-13(8-16(2,3)9-14(15)23)22(21-10)11-4-6-12(7-5-11)24-17(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyFOUAOBAEUKHQNX-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.23
Rot. Bonds2

About 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one

3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one (PubChem CID 672542) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one
PubChem CID672542
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H17F3N2O2/c1-10-15-13(8-16(2,3)9-14(15)23)22(21-10)11-4-6-12(7-5-11)24-17(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyFOUAOBAEUKHQNX-UHFFFAOYSA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-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 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one?
The IUPAC name of 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one (CID 672542) is 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one?
The canonical SMILES for 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one is Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one?
The InChIKey is FOUAOBAEUKHQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-10-15-13(8-16(2,3)9-14(15)23)22(21-10)11-4-6-12(7-5-11)24-17(18,19)20/h4-7H,8-9H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one?
3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one has a molecular weight of 338.33 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-1-[4-(trifluoromethoxy)phenyl]-5,7-dihydroindazol-4-one is sourced from PubChem (CID 672542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).