4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C30H39N7O9 — CID 66855185

About 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66855185) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66855185
• Molecular Formula: C30H39N7O9
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.28
• IUPAC Name: 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCN(C(C)=O)CC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H39N7O9/c1-3-45-30(44)36-17-15-35(16-18-36)29(43)23(9-10-27(40)41)31-28(42)24-19-26(37(32-24)22-7-5-4-6-8-22)46-20-25(39)34-13-11-33(12-14-34)21(2)38/h4-8,19,23H,3,9-18,20H2,1-2H3,(H,31,42)(H,40,41)
• InChIKey: CJDCZRKJXPKEGW-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 183.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66855185) is 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCN(C(C)=O)CC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is CJDCZRKJXPKEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O9/c1-3-45-30(44)36-17-15-35(16-18-36)29(43)23(9-10-27(40)41)31-28(42)24-19-26(37(32-24)22-7-5-4-6-8-22)46-20-25(39)34-13-11-33(12-14-34)21(2)38/h4-8,19,23H,3,9-18,20H2,1-2H3,(H,31,42)(H,40,41).

What are the key properties of 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 641.68 g/mol, XLogP of 0.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66855185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).