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

C14H14F3N3O2 — CID 22732979

IUPAC7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(-c3ccno3)nn(CC(F)(F)F)c21
InChIInChI=1S/C14H14F3N3O2/c1-13(2)5-3-8(21)10-11(9-4-6-18-22-9)19-20(12(10)13)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3
InChIKeyGTIGVDVPQKRASG-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.35
Rot. Bonds2

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

7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (PubChem CID 22732979) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
PubChem CID22732979
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(-c3ccno3)nn(CC(F)(F)F)c21
InChIInChI=1S/C14H14F3N3O2/c1-13(2)5-3-8(21)10-11(9-4-6-18-22-9)19-20(12(10)13)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3
InChIKeyGTIGVDVPQKRASG-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

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

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Related Compounds

US20240417406, Example 17
CID 167497376
5-(4-fluorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-3-isoxazolecarboxamide
CID 19452259
5,5-Dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
CID 22733004
1-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 58128748
5-[4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-1,2-oxazole
CID 69395912
4,4-Dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-7-one
CID 70105428
3-(1-Methyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 86684877
5-(4-Iodo-2-methylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 89558691
3-(Pyrazol-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 141098461
1-(5-Ethynyl-1,2-oxazol-3-yl)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 157300827
(Z)-3-(dimethylamino)-1-[3-[2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetyl]-1,2-oxazol-5-yl]prop-2-en-1-one
CID 157488864
1-[5-(Cyclohexen-1-yl)-1,2-oxazol-3-yl]-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 157869944

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The IUPAC name of 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (CID 22732979) is 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.
What is the SMILES notation for 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The canonical SMILES for 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is CC1(C)CCC(=O)c2c(-c3ccno3)nn(CC(F)(F)F)c21.
What is the InChIKey of 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The InChIKey is GTIGVDVPQKRASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-13(2)5-3-8(21)10-11(9-4-6-18-22-9)19-20(12(10)13)7-14(15,16)17/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-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 7,7-dimethyl-3-(1,2-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is sourced from PubChem (CID 22732979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).