1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea

C27H26N6O2 — CID 121471637

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea (PubChem CID 121471637) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea
• PubChem CID: 121471637
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea
• SMILES: COc1ccc(C[C@@H](NC(=O)NCc2ccn(-c3ccccc3)n2)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C27H26N6O2/c1-35-22-13-11-19(12-14-22)17-25(26-29-23-9-5-6-10-24(23)30-26)31-27(34)28-18-20-15-16-33(32-20)21-7-3-2-4-8-21/h2-16,25H,17-18H2,1H3,(H,29,30)(H2,28,31,34)/t25-/m1/s1
• InChIKey: NYGIHJINCNEPQW-RUZDIDTESA-N
• XLogP: 4.54
• TPSA: 96.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea?

The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea (CID 121471637) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea.

What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea?

The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea is COc1ccc(C[C@@H](NC(=O)NCc2ccn(-c3ccccc3)n2)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea?

The InChIKey is NYGIHJINCNEPQW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N6O2/c1-35-22-13-11-19(12-14-22)17-25(26-29-23-9-5-6-10-24(23)30-26)31-27(34)28-18-20-15-16-33(32-20)21-7-3-2-4-8-21/h2-16,25H,17-18H2,1H3,(H,29,30)(H2,28,31,34)/t25-/m1/s1.

What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea?

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea has a molecular weight of 466.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 121471637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).