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

C33H23N7S — CID 171346484

IUPAC1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cccs3)cc2)cc2nc3ccccc3n12
InChIInChI=1S/C33H23N7S/c1-22-32(33(38-21-34-20-35-38)40(37-22)26-8-3-2-4-9-26)29-18-25(19-31-36-27-10-5-6-11-28(27)39(29)31)23-13-15-24(16-14-23)30-12-7-17-41-30/h2-21H,1H3
InChIKeyPAUNDJRPQJSHIL-UHFFFAOYSA-N
MW549.66 g/mol
LogP7.62
Rot. Bonds5

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

1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole (PubChem CID 171346484) has the molecular formula C33H23N7S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole
PubChem CID171346484
Molecular FormulaC33H23N7S
Molecular Weight549.66 g/mol
Exact Mass549.17
IUPAC Name1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cccs3)cc2)cc2nc3ccccc3n12
InChIInChI=1S/C33H23N7S/c1-22-32(33(38-21-34-20-35-38)40(37-22)26-8-3-2-4-9-26)29-18-25(19-31-36-27-10-5-6-11-28(27)39(29)31)23-13-15-24(16-14-23)30-12-7-17-41-30/h2-21H,1H3
InChIKeyPAUNDJRPQJSHIL-UHFFFAOYSA-N
XLogP7.62
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole?
The IUPAC name of 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole (CID 171346484) is 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole.
What is the SMILES notation for 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole?
The canonical SMILES for 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cccs3)cc2)cc2nc3ccccc3n12.
What is the InChIKey of 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole?
The InChIKey is PAUNDJRPQJSHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N7S/c1-22-32(33(38-21-34-20-35-38)40(37-22)26-8-3-2-4-9-26)29-18-25(19-31-36-27-10-5-6-11-28(27)39(29)31)23-13-15-24(16-14-23)30-12-7-17-41-30/h2-21H,1H3.
What are the key properties of 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole?
1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole has a molecular weight of 549.66 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-(4-thiophen-2-ylphenyl)pyrido[1,2-a]benzimidazole is sourced from PubChem (CID 171346484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).