1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one

C11H13F3N2O — CID 70108640

IUPAC1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(C)c2c1C(=O)CCC2CC(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-6-9-8(17)4-3-7(5-11(12,13)14)10(9)16(2)15-6/h7H,3-5H2,1-2H3
InChIKeyMVJLSFNDOOTOBM-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.74
Rot. Bonds1

About 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one

1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 70108640) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID70108640
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(C)c2c1C(=O)CCC2CC(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-6-9-8(17)4-3-7(5-11(12,13)14)10(9)16(2)15-6/h7H,3-5H2,1-2H3
InChIKeyMVJLSFNDOOTOBM-UHFFFAOYSA-N
XLogP2.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one (CID 70108640) is 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one is Cc1nn(C)c2c1C(=O)CCC2CC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is MVJLSFNDOOTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-6-9-8(17)4-3-7(5-11(12,13)14)10(9)16(2)15-6/h7H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one?
1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 246.23 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 70108640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).