[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone

C30H26N6O3 — CID 50939095

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone (PubChem CID 50939095) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone
• PubChem CID: 50939095
• Molecular Formula: C30H26N6O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.21
• IUPAC Name: [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone
• SMILES: COc1cccc(-c2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2-c2cccc(OC)c2)c1
• InChI: InChI=1S/C30H26N6O3/c1-17-33-25-11-10-20(14-26(25)34-17)36-30(31)24(16-32-36)29(37)27-15-23(18-6-4-8-21(12-18)38-2)28(35-27)19-7-5-9-22(13-19)39-3/h4-16,35H,31H2,1-3H3,(H,33,34)
• InChIKey: LOVGUHNGWBGQKX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 123.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone?

The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone (CID 50939095) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone?

The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone is COc1cccc(-c2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2-c2cccc(OC)c2)c1.

What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone?

The InChIKey is LOVGUHNGWBGQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-17-33-25-11-10-20(14-26(25)34-17)36-30(31)24(16-32-36)29(37)27-15-23(18-6-4-8-21(12-18)38-2)28(35-27)19-7-5-9-22(13-19)39-3/h4-16,35H,31H2,1-3H3,(H,33,34).

What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone?

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone has a molecular weight of 518.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4,5-bis(3-methoxyphenyl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 50939095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).