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

C24H14F2N8 — CID 146433546

IUPAC4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4cc5[nH]ncc5cc4F)c3c2)cc1
InChIInChI=1S/C24H14F2N8/c25-18-8-17-12-28-30-20(17)10-22(18)34-23-9-16(7-19(26)24(23)31-32-34)21-5-6-29-33(21)13-15-3-1-14(11-27)2-4-15/h1-10,12H,13H2,(H,28,30)
InChIKeyZYSYRLNPPRDPPO-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.36
Rot. Bonds4

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

4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 146433546) has the molecular formula C24H14F2N8 and a molecular weight of 452.43 g/mol. Its IUPAC name is 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID146433546
Molecular FormulaC24H14F2N8
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4cc5[nH]ncc5cc4F)c3c2)cc1
InChIInChI=1S/C24H14F2N8/c25-18-8-17-12-28-30-20(17)10-22(18)34-23-9-16(7-19(26)24(23)31-32-34)21-5-6-29-33(21)13-15-3-1-14(11-27)2-4-15/h1-10,12H,13H2,(H,28,30)
InChIKeyZYSYRLNPPRDPPO-UHFFFAOYSA-N
XLogP4.36
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (CID 146433546) is 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4cc5[nH]ncc5cc4F)c3c2)cc1.
What is the InChIKey of 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is ZYSYRLNPPRDPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N8/c25-18-8-17-12-28-30-20(17)10-22(18)34-23-9-16(7-19(26)24(23)31-32-34)21-5-6-29-33(21)13-15-3-1-14(11-27)2-4-15/h1-10,12H,13H2,(H,28,30).
What are the key properties of 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 452.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[7-fluoro-3-(5-fluoro-1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146433546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).