2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one

C20H11F6N3O — CID 11750583

IUPAC2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one
SMILESO=c1c2ccc(-c3ncccc3C(F)(F)F)cc2[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)14-8-3-11(10-16(14)28-29)17-15(20(24,25)26)2-1-9-27-17/h1-10,28H
InChIKeyXZTHIRNRCYWVIO-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.42
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one

2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one (PubChem CID 11750583) has the molecular formula C20H11F6N3O and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one
PubChem CID11750583
Molecular FormulaC20H11F6N3O
Molecular Weight423.32 g/mol
Exact Mass423.08
IUPAC Name2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one
SMILESO=c1c2ccc(-c3ncccc3C(F)(F)F)cc2[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)14-8-3-11(10-16(14)28-29)17-15(20(24,25)26)2-1-9-27-17/h1-10,28H
InChIKeyXZTHIRNRCYWVIO-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'}

Analyze 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one (CID 11750583) is 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one is O=c1c2ccc(-c3ncccc3C(F)(F)F)cc2[nH]n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
The InChIKey is XZTHIRNRCYWVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O/c21-19(22,23)12-4-6-13(7-5-12)29-18(30)14-8-3-11(10-16(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]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one?
2-[4-(trifluoromethyl)phenyl]-6-[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]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-indazol-3-one is sourced from PubChem (CID 11750583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).