4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile

C17H10F3N3O — CID 86654548

IUPAC4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Cn2ncc3cc(C=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C17H10F3N3O/c18-17(19,20)15-6-11(7-21)1-3-13(15)9-23-16-4-2-12(10-24)5-14(16)8-22-23/h1-6,8,10H,9H2
InChIKeyKJGKBRCUXHEZOL-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.79
Rot. Bonds3

About 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile

4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 86654548) has the molecular formula C17H10F3N3O and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile
PubChem CID86654548
Molecular FormulaC17H10F3N3O
Molecular Weight329.28 g/mol
Exact Mass329.08
IUPAC Name4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Cn2ncc3cc(C=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C17H10F3N3O/c18-17(19,20)15-6-11(7-21)1-3-13(15)9-23-16-4-2-12(10-24)5-14(16)8-22-23/h1-6,8,10H,9H2
InChIKeyKJGKBRCUXHEZOL-UHFFFAOYSA-N
XLogP3.79
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile 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 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile (CID 86654548) is 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Cn2ncc3cc(C=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KJGKBRCUXHEZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O/c18-17(19,20)15-6-11(7-21)1-3-13(15)9-23-16-4-2-12(10-24)5-14(16)8-22-23/h1-6,8,10H,9H2.
What are the key properties of 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile?
4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 329.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-formylindazol-1-yl)methyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86654548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).