1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one

C15H13F3N2O — CID 166627248

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1cnn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)11-4-1-3-10(7-11)9-20-13-5-2-6-14(21)12(13)8-19-20/h1,3-4,7-8H,2,5-6,9H2
InChIKeyKPPFRFMUHRDUOC-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.47
Rot. Bonds2

About 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one

1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 166627248) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one
PubChem CID166627248
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1cnn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)11-4-1-3-10(7-11)9-20-13-5-2-6-14(21)12(13)8-19-20/h1,3-4,7-8H,2,5-6,9H2
InChIKeyKPPFRFMUHRDUOC-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzyl-2H-indazole-7-carboxamide
CID 44549372
(1,3-dimethyl-1H-pyrazol-4-yl)(phenyl)methanone
CID 673348
1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 4738557
2-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-indazol-4-one
CID 3241417
3-Phenyl-1-(phenylmethyl)-1H-pyrazole-4-carboxaldehyde
CID 2973279
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-1-methyl-6,7-dihydro-5H-indazol-4-one
CID 44441218
2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
CID 166625899
5,5-Dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one
CID 166629911
1-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
CID 166633142
5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
CID 166635353
1-Methylbenzo[f]indazole-4,9-dione
CID 482520
1-(4-Fluorophenyl)-1,5,6,7-tetrahydro-6,6-dimethyl-4H-indazol-4-one
CID 4133196

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one (CID 166627248) is 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one is O=C1CCCc2c1cnn2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is KPPFRFMUHRDUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)11-4-1-3-10(7-11)9-20-13-5-2-6-14(21)12(13)8-19-20/h1,3-4,7-8H,2,5-6,9H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one?
1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 294.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 166627248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).