dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate

C32H38N4O7 — CID 46281568

About dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 46281568) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 46281568
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OC)c1
• InChI: InChI=1S/C32H38N4O7/c1-19-8-9-26(20(2)14-19)36-27(21-10-12-35(13-11-21)31(40)43-32(3,4)5)25(18-33-36)28(37)34-24-16-22(29(38)41-6)15-23(17-24)30(39)42-7/h8-9,14-18,21H,10-13H2,1-7H3,(H,34,37)
• InChIKey: PULGMOOTGHYLPL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate (CID 46281568) is dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is PULGMOOTGHYLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-19-8-9-26(20(2)14-19)36-27(21-10-12-35(13-11-21)31(40)43-32(3,4)5)25(18-33-36)28(37)34-24-16-22(29(38)41-6)15-23(17-24)30(39)42-7/h8-9,14-18,21H,10-13H2,1-7H3,(H,34,37).

What are the key properties of dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 590.68 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46281568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).