N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide

C25H21ClN4O4 — CID 56513352

About N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide

N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide (PubChem CID 56513352) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide
• PubChem CID: 56513352
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Cl)c(NCC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)c1
• InChI: InChI=1S/C25H21ClN4O4/c1-15(31)28-17-8-9-18(26)19(12-17)27-14-25(32)30-21(23-7-4-10-33-23)13-20(29-30)24-11-16-5-2-3-6-22(16)34-24/h2-12,21,27H,13-14H2,1H3,(H,28,31)
• InChIKey: FHHLYJJCFPBOTQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 100.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide (CID 56513352) is N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide.

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

The canonical SMILES for N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide is CC(=O)Nc1ccc(Cl)c(NCC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)c1.

What is the InChIKey of N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide?

The InChIKey is FHHLYJJCFPBOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-15(31)28-17-8-9-18(26)19(12-17)27-14-25(32)30-21(23-7-4-10-33-23)13-20(29-30)24-11-16-5-2-3-6-22(16)34-24/h2-12,21,27H,13-14H2,1H3,(H,28,31).

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

N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide has a molecular weight of 476.92 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide is sourced from PubChem (CID 56513352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).