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

C14H14F3N3O2 — CID 70105428

IUPAC4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one
SMILESCC1(C)CCC(=O)c2c1c(-c1ccno1)nn2CC(F)(F)F
InChIInChI=1S/C14H14F3N3O2/c1-13(2)5-3-8(21)12-10(13)11(9-4-6-18-22-9)19-20(12)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3
InChIKeyQROLAZSOCUQZGZ-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.35
Rot. Bonds2

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

4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one (PubChem CID 70105428) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one
PubChem CID70105428
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one
SMILESCC1(C)CCC(=O)c2c1c(-c1ccno1)nn2CC(F)(F)F
InChIInChI=1S/C14H14F3N3O2/c1-13(2)5-3-8(21)12-10(13)11(9-4-6-18-22-9)19-20(12)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3
InChIKeyQROLAZSOCUQZGZ-UHFFFAOYSA-N
XLogP3.35
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one?
The IUPAC name of 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one (CID 70105428) is 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one.
What is the SMILES notation for 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one?
The canonical SMILES for 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one is CC1(C)CCC(=O)c2c1c(-c1ccno1)nn2CC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one?
The InChIKey is QROLAZSOCUQZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-13(2)5-3-8(21)12-10(13)11(9-4-6-18-22-9)19-20(12)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one?
4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one has a molecular weight of 313.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one is sourced from PubChem (CID 70105428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).