1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one

C11H13F3N2O — CID 90162201

IUPAC1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one
SMILESCC(C)n1nc(C(F)(F)F)c2c1CCC(=O)C2
InChIInChI=1S/C11H13F3N2O/c1-6(2)16-9-4-3-7(17)5-8(9)10(15-16)11(12,13)14/h6H,3-5H2,1-2H3
InChIKeyKIOPWFSJGXXNJY-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.54
Rot. Bonds1

About 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one

1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one (PubChem CID 90162201) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one
PubChem CID90162201
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one
SMILESCC(C)n1nc(C(F)(F)F)c2c1CCC(=O)C2
InChIInChI=1S/C11H13F3N2O/c1-6(2)16-9-4-3-7(17)5-8(9)10(15-16)11(12,13)14/h6H,3-5H2,1-2H3
InChIKeyKIOPWFSJGXXNJY-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one (CID 90162201) is 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one is CC(C)n1nc(C(F)(F)F)c2c1CCC(=O)C2.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
The InChIKey is KIOPWFSJGXXNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-6(2)16-9-4-3-7(17)5-8(9)10(15-16)11(12,13)14/h6H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one has a molecular weight of 246.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one is sourced from PubChem (CID 90162201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).