4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile

C24H15ClN8 — CID 146020618

IUPAC4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIInChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)
InChIKeyWHTYOOSKWPNGMT-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.73
Rot. Bonds4

About 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile

4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 146020618) has the molecular formula C24H15ClN8 and a molecular weight of 450.89 g/mol. Its IUPAC name is 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID146020618
Molecular FormulaC24H15ClN8
Molecular Weight450.89 g/mol
Exact Mass450.11
IUPAC Name4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIInChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)
InChIKeyWHTYOOSKWPNGMT-UHFFFAOYSA-N
XLogP4.73
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (CID 146020618) is 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1.
What is the InChIKey of 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is WHTYOOSKWPNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29).
What are the key properties of 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 450.89 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[7-chloro-3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146020618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).