1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one

C17H17F3N2O — CID 24827043

IUPAC1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C17H17F3N2O/c1-11(23)10-12-6-8-13(9-7-12)22-15-5-3-2-4-14(15)16(21-22)17(18,19)20/h6-9H,2-5,10H2,1H3
InChIKeyGLEVYNXKNNNUSS-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.90
Rot. Bonds3

About 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one

1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one (PubChem CID 24827043) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one
PubChem CID24827043
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C17H17F3N2O/c1-11(23)10-12-6-8-13(9-7-12)22-15-5-3-2-4-14(15)16(21-22)17(18,19)20/h6-9H,2-5,10H2,1H3
InChIKeyGLEVYNXKNNNUSS-UHFFFAOYSA-N
XLogP3.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one (CID 24827043) is 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one is CC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one?
The InChIKey is GLEVYNXKNNNUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-11(23)10-12-6-8-13(9-7-12)22-15-5-3-2-4-14(15)16(21-22)17(18,19)20/h6-9H,2-5,10H2,1H3.
What are the key properties of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one?
1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one has a molecular weight of 322.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-2-one is sourced from PubChem (CID 24827043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).