7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one

C11H13F3N2O — CID 70106438

IUPAC7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one
SMILESCC(C)(C1CCC(=O)c2cn[nH]c21)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-10(2,11(12,13)14)7-3-4-8(17)6-5-15-16-9(6)7/h5,7H,3-4H2,1-2H3,(H,15,16)
InChIKeyPWULYGVUGJZGHX-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.06
Rot. Bonds1

About 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one

7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one (PubChem CID 70106438) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one.

Molecular Properties

Compound Name7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one
PubChem CID70106438
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one
SMILESCC(C)(C1CCC(=O)c2cn[nH]c21)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-10(2,11(12,13)14)7-3-4-8(17)6-5-15-16-9(6)7/h5,7H,3-4H2,1-2H3,(H,15,16)
InChIKeyPWULYGVUGJZGHX-UHFFFAOYSA-N
XLogP3.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,6,7-tetrahydro-1H-indazol-4-one
CID 10171247
6,6-Dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 44190463
6,6-Dimethyl-1,5,6,7-tetrahydro-indazol-4-one
CID 19712410
4,5-Dioxo-4,5,6,7-tetrahydroindazole
CID 69745042
3-Difluoromethyl-6,6-dimethyl-1,5,6,7-tetrahydro-indazol-4-one
CID 44190349
2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
CID 58961058
7,7-Difluoro-1,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-one
CID 123912777
1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one
CID 134205468
1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-1-one
CID 134205471
1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropan-1-one
CID 134205476
2-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
CID 148423639
5-Fluoro-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 168250726

Frequently Asked Questions

What is the IUPAC name of 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one?
The IUPAC name of 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one (CID 70106438) is 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one.
What is the SMILES notation for 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one?
The canonical SMILES for 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one is CC(C)(C1CCC(=O)c2cn[nH]c21)C(F)(F)F.
What is the InChIKey of 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one?
The InChIKey is PWULYGVUGJZGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-10(2,11(12,13)14)7-3-4-8(17)6-5-15-16-9(6)7/h5,7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one?
7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one has a molecular weight of 246.23 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,5,6,7-tetrahydroindazol-4-one is sourced from PubChem (CID 70106438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).