[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone

C22H17BrN4O3 — CID 1102479

About [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone

[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 1102479) has the molecular formula C22H17BrN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
• PubChem CID: 1102479
• Molecular Formula: C22H17BrN4O3
• Molecular Weight: 465.31 g/mol
• Exact Mass: 464.05
• IUPAC Name: [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
• SMILES: COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3nc4ccccc4[nH]3)C2)cc1
• InChI: InChI=1S/C22H17BrN4O3/c1-29-14-8-6-13(7-9-14)17-12-18(21-24-15-4-2-3-5-16(15)25-21)27(26-17)22(28)19-10-11-20(23)30-19/h2-11,18H,12H2,1H3,(H,24,25)/t18-/m0/s1
• InChIKey: XMDHLJYIKHRENH-SFHVURJKSA-N
• XLogP: 4.92
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.31
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?

The IUPAC name of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone (CID 1102479) is [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone.

What is the SMILES notation for [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?

The canonical SMILES for [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone is COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3nc4ccccc4[nH]3)C2)cc1.

What is the InChIKey of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?

The InChIKey is XMDHLJYIKHRENH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17BrN4O3/c1-29-14-8-6-13(7-9-14)17-12-18(21-24-15-4-2-3-5-16(15)25-21)27(26-17)22(28)19-10-11-20(23)30-19/h2-11,18H,12H2,1H3,(H,24,25)/t18-/m0/s1.

What are the key properties of [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone?

[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone has a molecular weight of 465.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 1102479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).