4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid

C33H41N5O6 — CID 66920110

About 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid

4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 66920110) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 66920110
• Molecular Formula: C33H41N5O6
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.31
• IUPAC Name: 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
• SMILES: Cc1cc(C)cc(N2CCN(C(=O)C(CCC(=O)O)NC(=O)c3cc(OCC(=O)C(C)(C)C)n(-c4ccccc4)n3)CC2)c1
• InChI: InChI=1S/C33H41N5O6/c1-22-17-23(2)19-25(18-22)36-13-15-37(16-14-36)32(43)26(11-12-30(40)41)34-31(42)27-20-29(44-21-28(39)33(3,4)5)38(35-27)24-9-7-6-8-10-24/h6-10,17-20,26H,11-16,21H2,1-5H3,(H,34,42)(H,40,41)
• InChIKey: MBAROWGDWYHVHR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid (CID 66920110) is 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid is Cc1cc(C)cc(N2CCN(C(=O)C(CCC(=O)O)NC(=O)c3cc(OCC(=O)C(C)(C)C)n(-c4ccccc4)n3)CC2)c1.

What is the InChIKey of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is MBAROWGDWYHVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-22-17-23(2)19-25(18-22)36-13-15-37(16-14-36)32(43)26(11-12-30(40)41)34-31(42)27-20-29(44-21-28(39)33(3,4)5)38(35-27)24-9-7-6-8-10-24/h6-10,17-20,26H,11-16,21H2,1-5H3,(H,34,42)(H,40,41).

What are the key properties of 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid?

4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 603.72 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 66920110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).