3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile

C23H14ClN9O — CID 146433251

IUPAC3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc3c(cn2)nnn3-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1
InChIInChI=1S/C23H14ClN9O/c24-16-7-13(10-25)1-2-14(16)12-32-21(5-6-27-32)19-9-22-20(11-26-19)30-31-33(22)15-3-4-17-18(8-15)29-23(34)28-17/h1-9,11H,12H2,(H2,28,29,34)
InChIKeyRGZFRJRRTRMCMU-UHFFFAOYSA-N
MW467.88 g/mol
LogP3.42
Rot. Bonds4

About 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile

3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 146433251) has the molecular formula C23H14ClN9O and a molecular weight of 467.88 g/mol. Its IUPAC name is 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID146433251
Molecular FormulaC23H14ClN9O
Molecular Weight467.88 g/mol
Exact Mass467.10
IUPAC Name3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc3c(cn2)nnn3-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1
InChIInChI=1S/C23H14ClN9O/c24-16-7-13(10-25)1-2-14(16)12-32-21(5-6-27-32)19-9-22-20(11-26-19)30-31-33(22)15-3-4-17-18(8-15)29-23(34)28-17/h1-9,11H,12H2,(H2,28,29,34)
InChIKeyRGZFRJRRTRMCMU-UHFFFAOYSA-N
XLogP3.42
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile (CID 146433251) is 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc3c(cn2)nnn3-c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is RGZFRJRRTRMCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN9O/c24-16-7-13(10-25)1-2-14(16)12-32-21(5-6-27-32)19-9-22-20(11-26-19)30-31-33(22)15-3-4-17-18(8-15)29-23(34)28-17/h1-9,11H,12H2,(H2,28,29,34).
What are the key properties of 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile?
3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 467.88 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146433251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).