2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile

C18H11F6N3O — CID 151413879

IUPAC2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2cn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc12
InChIInChI=1S/C18H11F6N3O/c1-28-15-5-10(7-25)4-12-9-27(26-16(12)15)8-11-2-3-13(17(19,20)21)6-14(11)18(22,23)24/h2-6,9H,8H2,1H3
InChIKeyOZCANJYSZAVLSV-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.00
Rot. Bonds3

About 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile

2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile (PubChem CID 151413879) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile
PubChem CID151413879
Molecular FormulaC18H11F6N3O
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC Name2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2cn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc12
InChIInChI=1S/C18H11F6N3O/c1-28-15-5-10(7-25)4-12-9-27(26-16(12)15)8-11-2-3-13(17(19,20)21)6-14(11)18(22,23)24/h2-6,9H,8H2,1H3
InChIKeyOZCANJYSZAVLSV-UHFFFAOYSA-N
XLogP5.00
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile?
The IUPAC name of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile (CID 151413879) is 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile.
What is the SMILES notation for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile?
The canonical SMILES for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile is COc1cc(C#N)cc2cn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile?
The InChIKey is OZCANJYSZAVLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c1-28-15-5-10(7-25)4-12-9-27(26-16(12)15)8-11-2-3-13(17(19,20)21)6-14(11)18(22,23)24/h2-6,9H,8H2,1H3.
What are the key properties of 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile?
2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile has a molecular weight of 399.29 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-bis(trifluoromethyl)phenyl]methyl]-7-methoxyindazole-5-carbonitrile is sourced from PubChem (CID 151413879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).