4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile

C18H12F3N3O — CID 68930370

IUPAC4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]nc(/C=C/c3ccccc3C(F)(F)F)c12
InChIInChI=1S/C18H12F3N3O/c1-25-17-12(10-22)7-9-15-16(17)14(23-24-15)8-6-11-4-2-3-5-13(11)18(19,20)21/h2-9H,1H3,(H,23,24)/b8-6+
InChIKeyLPHOMDMCNNWWHW-SOFGYWHQSA-N
MW343.31 g/mol
LogP4.63
Rot. Bonds3

About 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile

4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile (PubChem CID 68930370) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile
PubChem CID68930370
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]nc(/C=C/c3ccccc3C(F)(F)F)c12
InChIInChI=1S/C18H12F3N3O/c1-25-17-12(10-22)7-9-15-16(17)14(23-24-15)8-6-11-4-2-3-5-13(11)18(19,20)21/h2-9H,1H3,(H,23,24)/b8-6+
InChIKeyLPHOMDMCNNWWHW-SOFGYWHQSA-N
XLogP4.63
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile?
The IUPAC name of 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile (CID 68930370) is 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile.
What is the SMILES notation for 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile?
The canonical SMILES for 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile is COc1c(C#N)ccc2[nH]nc(/C=C/c3ccccc3C(F)(F)F)c12.
What is the InChIKey of 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile?
The InChIKey is LPHOMDMCNNWWHW-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H12F3N3O/c1-25-17-12(10-22)7-9-15-16(17)14(23-24-15)8-6-11-4-2-3-5-13(11)18(19,20)21/h2-9H,1H3,(H,23,24)/b8-6+.
What are the key properties of 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile?
4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-indazole-5-carbonitrile is sourced from PubChem (CID 68930370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).