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

C29H20FN7 — CID 171349462

IUPAC3-(4-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(F)cc2)cc2nc3ccccc3n12
InChIInChI=1S/C29H20FN7/c1-19-28(29(35-18-31-17-32-35)37(34-19)23-7-3-2-4-8-23)26-15-21(20-11-13-22(30)14-12-20)16-27-33-24-9-5-6-10-25(24)36(26)27/h2-18H,1H3
InChIKeyITDHEEOITUJKSU-UHFFFAOYSA-N
MW485.53 g/mol
LogP6.04
Rot. Bonds4

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

3-(4-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole (PubChem CID 171349462) has the molecular formula C29H20FN7 and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-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-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole
PubChem CID171349462
Molecular FormulaC29H20FN7
Molecular Weight485.53 g/mol
Exact Mass485.18
IUPAC Name3-(4-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(F)cc2)cc2nc3ccccc3n12
InChIInChI=1S/C29H20FN7/c1-19-28(29(35-18-31-17-32-35)37(34-19)23-7-3-2-4-8-23)26-15-21(20-11-13-22(30)14-12-20)16-27-33-24-9-5-6-10-25(24)36(26)27/h2-18H,1H3
InChIKeyITDHEEOITUJKSU-UHFFFAOYSA-N
XLogP6.04
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-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-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole (CID 171349462) is 3-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(F)cc2)cc2nc3ccccc3n12.
What is the InChIKey of 3-(4-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole?
The InChIKey is ITDHEEOITUJKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7/c1-19-28(29(35-18-31-17-32-35)37(34-19)23-7-3-2-4-8-23)26-15-21(20-11-13-22(30)14-12-20)16-27-33-24-9-5-6-10-25(24)36(26)27/h2-18H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole?
3-(4-fluorophenyl)-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 485.53 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-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 171349462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).