4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile

C24H16N8 — CID 146433473

IUPAC4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIInChI=1S/C24H16N8/c25-13-16-1-3-17(4-2-16)15-31-23(9-10-27-31)18-6-8-21-24(11-18)32(30-29-21)20-7-5-19-14-26-28-22(19)12-20/h1-12,14H,15H2,(H,26,28)
InChIKeyJUOVQKGKFVIISM-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.08
Rot. Bonds4

About 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile

4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 146433473) has the molecular formula C24H16N8 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID146433473
Molecular FormulaC24H16N8
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIInChI=1S/C24H16N8/c25-13-16-1-3-17(4-2-16)15-31-23(9-10-27-31)18-6-8-21-24(11-18)32(30-29-21)20-7-5-19-14-26-28-22(19)12-20/h1-12,14H,15H2,(H,26,28)
InChIKeyJUOVQKGKFVIISM-UHFFFAOYSA-N
XLogP4.08
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (CID 146433473) is 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1.
What is the InChIKey of 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is JUOVQKGKFVIISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N8/c25-13-16-1-3-17(4-2-16)15-31-23(9-10-27-31)18-6-8-21-24(11-18)32(30-29-21)20-7-5-19-14-26-28-22(19)12-20/h1-12,14H,15H2,(H,26,28).
What are the key properties of 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 416.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146433473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).