3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole

C30H23N7O — CID 171345078

IUPAC3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole
SMILESCOc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(c2)nc2ccccc23)cc1
InChIInChI=1S/C30H23N7O/c1-20-29(30(35-19-31-18-32-35)37(34-20)23-8-4-3-5-9-23)27-16-22(21-12-14-24(38-2)15-13-21)17-28-33-25-10-6-7-11-26(25)36(27)28/h3-19H,1-2H3
InChIKeyCBTVYANIVNVNJL-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.90
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole

3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole (PubChem CID 171345078) has the molecular formula C30H23N7O and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole
PubChem CID171345078
Molecular FormulaC30H23N7O
Molecular Weight497.56 g/mol
Exact Mass497.20
IUPAC Name3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole
SMILESCOc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(c2)nc2ccccc23)cc1
InChIInChI=1S/C30H23N7O/c1-20-29(30(35-19-31-18-32-35)37(34-20)23-8-4-3-5-9-23)27-16-22(21-12-14-24(38-2)15-13-21)17-28-33-25-10-6-7-11-26(25)36(27)28/h3-19H,1-2H3
InChIKeyCBTVYANIVNVNJL-UHFFFAOYSA-N
XLogP5.90
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole (CID 171345078) is 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole is COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(c2)nc2ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole?
The InChIKey is CBTVYANIVNVNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7O/c1-20-29(30(35-19-31-18-32-35)37(34-20)23-8-4-3-5-9-23)27-16-22(21-12-14-24(38-2)15-13-21)17-28-33-25-10-6-7-11-26(25)36(27)28/h3-19H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole?
3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole has a molecular weight of 497.56 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole is sourced from PubChem (CID 171345078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).