methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate

C28H38N4O6 — CID 146176147

About methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate

methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate (PubChem CID 146176147) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate
• PubChem CID: 146176147
• Molecular Formula: C28H38N4O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)/C(=C\C(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC(C)C2)n1
• InChI: InChI=1S/C28H38N4O6/c1-17(2)13-20(27(34)29-16-25(33)38-6)30-28(35)21-15-22(26-23(36-4)11-8-12-24(26)37-5)32(31-21)19-10-7-9-18(3)14-19/h8,11-13,15,17-19H,7,9-10,14,16H2,1-6H3,(H,29,34)(H,30,35)/b20-13+
• InChIKey: UXCGSDLNLQLCKD-DEDYPNTBSA-N
• XLogP: 3.88
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate?

The IUPAC name of methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate (CID 146176147) is methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C(=C\C(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC(C)C2)n1.

What is the InChIKey of methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate?

The InChIKey is UXCGSDLNLQLCKD-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-17(2)13-20(27(34)29-16-25(33)38-6)30-28(35)21-15-22(26-23(36-4)11-8-12-24(26)37-5)32(31-21)19-10-7-9-18(3)14-19/h8,11-13,15,17-19H,7,9-10,14,16H2,1-6H3,(H,29,34)(H,30,35)/b20-13+.

What are the key properties of methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate?

methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate has a molecular weight of 526.63 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carbonyl]amino]-4-methylpent-2-enoyl]amino]acetate is sourced from PubChem (CID 146176147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).