2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide

C23H29ClN4O4 — CID 55446238

About 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide

2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide (PubChem CID 55446238) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide
• PubChem CID: 55446238
• Molecular Formula: C23H29ClN4O4
• Molecular Weight: 460.96 g/mol
• Exact Mass: 460.19
• IUPAC Name: 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CN(C)C(C)C(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
• InChI: InChI=1S/C23H29ClN4O4/c1-16(27(2)15-22(29)25-11-5-12-31-3)23(30)28-20(21-6-4-13-32-21)14-19(26-28)17-7-9-18(24)10-8-17/h4,6-10,13,16,20H,5,11-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: VUEOWZACMJSVNE-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.96
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide (CID 55446238) is 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(C)C(C)C(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1.

What is the InChIKey of 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide?

The InChIKey is VUEOWZACMJSVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-16(27(2)15-22(29)25-11-5-12-31-3)23(30)28-20(21-6-4-13-32-21)14-19(26-28)17-7-9-18(24)10-8-17/h4,6-10,13,16,20H,5,11-12,14-15H2,1-3H3,(H,25,29).

What are the key properties of 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide?

2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide has a molecular weight of 460.96 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-methylamino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55446238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).