2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one

C20H11F6N3O — CID 11154448

IUPAC2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one
SMILESO=c1c2cc(-c3ncccc3C(F)(F)F)ccc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H11F6N3O/c21-19(22,23)12-4-6-13(7-5-12)29-18(30)14-10-11(3-8-16(14)28-29)17-15(20(24,25)26)2-1-9-27-17/h1-10,28H
InChIKeyVGTMEUVXBNRDPP-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.42
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one

2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one (PubChem CID 11154448) has the molecular formula C20H11F6N3O and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one
PubChem CID11154448
Molecular FormulaC20H11F6N3O
Molecular Weight423.32 g/mol
Exact Mass423.08
IUPAC Name2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one
SMILESO=c1c2cc(-c3ncccc3C(F)(F)F)ccc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H11F6N3O/c21-19(22,23)12-4-6-13(7-5-12)29-18(30)14-10-11(3-8-16(14)28-29)17-15(20(24,25)26)2-1-9-27-17/h1-10,28H
InChIKeyVGTMEUVXBNRDPP-UHFFFAOYSA-N
XLogP5.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

(3H)Cgs8216
CID 104916
2-(3-Pyridylmethyl)indazolinone
CID 129095
2-Amino-5-(4-fluorophenyl)-3-(pyridin-4-yl)benzamide
CID 16048303
8-Methyl-2-phenyl-2,5-dihydro-pyrazolo-(4,3-c)quinolin-3-one
CID 5273070
N-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)nicotinamide
CID 44593434
1H-indole-7-carbohydrazide
CID 712457
4-(aminomethyl)-N-[(1S)-1-[4-(3-oxo-1,2-dihydroindazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 127031390
2-(4-fluorophenyl)-8-methyl-5H-pyrazolo[4,3-c]quinolin-3-one
CID 5273072
2-(4-Ethynyl-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one
CID 10107991
8-Ethynyl-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one
CID 11778675
2-(4-Fluoro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one
CID 44342846
2-(2-fluorophenyl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 145983744

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one (CID 11154448) is 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one is O=c1c2cc(-c3ncccc3C(F)(F)F)ccc2[nH]n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
The InChIKey is VGTMEUVXBNRDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O/c21-19(22,23)12-4-6-13(7-5-12)29-18(30)14-10-11(3-8-16(14)28-29)17-15(20(24,25)26)2-1-9-27-17/h1-10,28H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one has a molecular weight of 423.32 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one is sourced from PubChem (CID 11154448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).