ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

C29H30N4O4 — CID 108747152

About ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108747152) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• PubChem CID: 108747152
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1NC(=O)CCC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H30N4O4/c1-6-37-29(36)23-16-30-33(25-15-19(4)22-14-18(3)13-20(5)27(22)31-25)28(23)32-26(35)12-11-24(34)21-9-7-17(2)8-10-21/h7-10,13-16H,6,11-12H2,1-5H3,(H,32,35)
• InChIKey: MSFQATIPBUKXMY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108747152) is ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1NC(=O)CCC(=O)c1ccc(C)cc1.

What is the InChIKey of ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The InChIKey is MSFQATIPBUKXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-6-37-29(36)23-16-30-33(25-15-19(4)22-14-18(3)13-20(5)27(22)31-25)28(23)32-26(35)12-11-24(34)21-9-7-17(2)8-10-21/h7-10,13-16H,6,11-12H2,1-5H3,(H,32,35).

What are the key properties of ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108747152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).