3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile

C24H15FN8O — CID 162476916

IUPAC3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1
InChIInChI=1S/C24H15FN8O/c25-18-9-14(12-26)1-2-16(18)13-32-22(7-8-27-32)15-3-5-20-23(10-15)33(31-30-20)17-4-6-19-21(11-17)29-24(34)28-19/h1-11H,13H2,(H2,28,29,34)
InChIKeySWHOXLHBHBNGAM-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.51
Rot. Bonds4

About 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile

3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 162476916) has the molecular formula C24H15FN8O and a molecular weight of 450.44 g/mol. Its IUPAC name is 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID162476916
Molecular FormulaC24H15FN8O
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1
InChIInChI=1S/C24H15FN8O/c25-18-9-14(12-26)1-2-16(18)13-32-22(7-8-27-32)15-3-5-20-23(10-15)33(31-30-20)17-4-6-19-21(11-17)29-24(34)28-19/h1-11H,13H2,(H2,28,29,34)
InChIKeySWHOXLHBHBNGAM-UHFFFAOYSA-N
XLogP3.51
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile (CID 162476916) is 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is SWHOXLHBHBNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN8O/c25-18-9-14(12-26)1-2-16(18)13-32-22(7-8-27-32)15-3-5-20-23(10-15)33(31-30-20)17-4-6-19-21(11-17)29-24(34)28-19/h1-11H,13H2,(H2,28,29,34).
What are the key properties of 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile?
3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 450.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 162476916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).