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

C29H21N7 — CID 171349635

IUPAC1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccccc2)cc2nc3ccccc3n12
InChIInChI=1S/C29H21N7/c1-20-28(29(34-19-30-18-31-34)36(33-20)23-12-6-3-7-13-23)26-16-22(21-10-4-2-5-11-21)17-27-32-24-14-8-9-15-25(24)35(26)27/h2-19H,1H3
InChIKeyXVUXYWQAPQBUEV-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.90
Rot. Bonds4

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

1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole (PubChem CID 171349635) has the molecular formula C29H21N7 and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole
PubChem CID171349635
Molecular FormulaC29H21N7
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Name1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccccc2)cc2nc3ccccc3n12
InChIInChI=1S/C29H21N7/c1-20-28(29(34-19-30-18-31-34)36(33-20)23-12-6-3-7-13-23)26-16-22(21-10-4-2-5-11-21)17-27-32-24-14-8-9-15-25(24)35(26)27/h2-19H,1H3
InChIKeyXVUXYWQAPQBUEV-UHFFFAOYSA-N
XLogP5.90
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-phenylpyrido[1,2-a]benzimidazole?
The IUPAC name of 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole (CID 171349635) is 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[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-phenylpyrido[1,2-a]benzimidazole?
The canonical SMILES for 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccccc2)cc2nc3ccccc3n12.
What is the InChIKey of 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole?
The InChIKey is XVUXYWQAPQBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7/c1-20-28(29(34-19-30-18-31-34)36(33-20)23-12-6-3-7-13-23)26-16-22(21-10-4-2-5-11-21)17-27-32-24-14-8-9-15-25(24)35(26)27/h2-19H,1H3.
What are the key properties of 1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole?
1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-3-phenylpyrido[1,2-a]benzimidazole has a molecular weight of 467.54 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-phenylpyrido[1,2-a]benzimidazole is sourced from PubChem (CID 171349635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).