4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile

C23H15N9O2 — CID 162477081

IUPAC4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2NC=C/C2=C2\C=c3c(nnn3-c3ccc4c(c3)=NC(=O)N=4)=CN2O)cc1
InChIInChI=1S/C23H15N9O2/c24-11-14-1-3-15(4-2-14)12-30-20(7-8-25-30)22-10-21-19(13-31(22)34)28-29-32(21)16-5-6-17-18(9-16)27-23(33)26-17/h1-10,13,25,34H,12H2/b22-20-
InChIKeyJUHNVVWPLYRDTF-XDOYNYLZSA-N
MW449.43 g/mol
LogP-0.52
Rot. Bonds3

About 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile

4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile (PubChem CID 162477081) has the molecular formula C23H15N9O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile
PubChem CID162477081
Molecular FormulaC23H15N9O2
Molecular Weight449.43 g/mol
Exact Mass449.13
IUPAC Name4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2NC=C/C2=C2\C=c3c(nnn3-c3ccc4c(c3)=NC(=O)N=4)=CN2O)cc1
InChIInChI=1S/C23H15N9O2/c24-11-14-1-3-15(4-2-14)12-30-20(7-8-25-30)22-10-21-19(13-31(22)34)28-29-32(21)16-5-6-17-18(9-16)27-23(33)26-17/h1-10,13,25,34H,12H2/b22-20-
InChIKeyJUHNVVWPLYRDTF-XDOYNYLZSA-N
XLogP-0.52
TPSA135.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

6-[[5-[7-chloro-3-(2-oxobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile
CID 162477143
4-[(5-methyltetrazol-2-yl)methyl]benzonitrile
CID 142243582
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
4-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]benzonitrile
CID 91543065
4-[[5-[3-amino-4-fluoro-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)indazol-6-yl]pyrazol-1-yl]methyl]benzonitrile
CID 162476930
4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]benzonitrile
CID 7713290
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55873860
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112821210
4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 156703195
4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
CID 146155475
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile (CID 162477081) is 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2NC=C/C2=C2\C=c3c(nnn3-c3ccc4c(c3)=NC(=O)N=4)=CN2O)cc1.
What is the InChIKey of 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile?
The InChIKey is JUHNVVWPLYRDTF-XDOYNYLZSA-N. The full InChI is InChI=1S/C23H15N9O2/c24-11-14-1-3-15(4-2-14)12-30-20(7-8-25-30)22-10-21-19(13-31(22)34)28-29-32(21)16-5-6-17-18(9-16)27-23(33)26-17/h1-10,13,25,34H,12H2/b22-20-.
What are the key properties of 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile?
4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile has a molecular weight of 449.43 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-3-[5-hydroxy-1-(2-oxobenzimidazol-5-yl)triazolo[4,5-c]pyridin-6-ylidene]-1H-pyrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 162477081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).