3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one

C18H19F3N2O2 — CID 22732974

IUPAC3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCOc1cccc(-c2nn(CC(F)(F)F)c3c2C(=O)CCC3(C)C)c1
InChIInChI=1S/C18H19F3N2O2/c1-17(2)8-7-13(24)14-15(11-5-4-6-12(9-11)25-3)22-23(16(14)17)10-18(19,20)21/h4-6,9H,7-8,10H2,1-3H3
InChIKeyMTIHNQMMQGFNQF-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.38
Rot. Bonds3

About 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one

3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (PubChem CID 22732974) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
PubChem CID22732974
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCOc1cccc(-c2nn(CC(F)(F)F)c3c2C(=O)CCC3(C)C)c1
InChIInChI=1S/C18H19F3N2O2/c1-17(2)8-7-13(24)14-15(11-5-4-6-12(9-11)25-3)22-23(16(14)17)10-18(19,20)21/h4-6,9H,7-8,10H2,1-3H3
InChIKeyMTIHNQMMQGFNQF-UHFFFAOYSA-N
XLogP4.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (CID 22732974) is 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is COc1cccc(-c2nn(CC(F)(F)F)c3c2C(=O)CCC3(C)C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The InChIKey is MTIHNQMMQGFNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-17(2)8-7-13(24)14-15(11-5-4-6-12(9-11)25-3)22-23(16(14)17)10-18(19,20)21/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one has a molecular weight of 352.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is sourced from PubChem (CID 22732974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).