3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one

C19H22F3N3O — CID 22732738

IUPAC3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCN(C)c1ccc(-c2nn(CC(F)(F)F)c3c2C(=O)C(C)(C)CC3)cc1
InChIInChI=1S/C19H22F3N3O/c1-18(2)10-9-14-15(17(18)26)16(23-25(14)11-19(20,21)22)12-5-7-13(8-6-12)24(3)4/h5-8H,9-11H2,1-4H3
InChIKeyIBFVJYMIQFCVTQ-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.33
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one

3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (PubChem CID 22732738) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
PubChem CID22732738
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCN(C)c1ccc(-c2nn(CC(F)(F)F)c3c2C(=O)C(C)(C)CC3)cc1
InChIInChI=1S/C19H22F3N3O/c1-18(2)10-9-14-15(17(18)26)16(23-25(14)11-19(20,21)22)12-5-7-13(8-6-12)24(3)4/h5-8H,9-11H2,1-4H3
InChIKeyIBFVJYMIQFCVTQ-UHFFFAOYSA-N
XLogP4.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (CID 22732738) is 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is CN(C)c1ccc(-c2nn(CC(F)(F)F)c3c2C(=O)C(C)(C)CC3)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The InChIKey is IBFVJYMIQFCVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-18(2)10-9-14-15(17(18)26)16(23-25(14)11-19(20,21)22)12-5-7-13(8-6-12)24(3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one has a molecular weight of 365.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 22732738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).