dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C30H35N3O7 — CID 169389982

About dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389982) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
• PubChem CID: 169389982
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
• SMILES: COC(=O)c1c(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn(-c2ccccc2)c1C(=O)OC
• InChI: InChI=1S/C30H35N3O7/c1-30(2,3)40-29(36)32-17-15-23(16-18-32)39-19-20-11-13-21(14-12-20)25-24(27(34)37-4)26(28(35)38-5)33(31-25)22-9-7-6-8-10-22/h6-14,23H,15-19H2,1-5H3
• InChIKey: JNSWUOVJTDDWNF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 109.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
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 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389982) is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn(-c2ccccc2)c1C(=O)OC.

What is the InChIKey of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The InChIKey is JNSWUOVJTDDWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-30(2,3)40-29(36)32-17-15-23(16-18-32)39-19-20-11-13-21(14-12-20)25-24(27(34)37-4)26(28(35)38-5)33(31-25)22-9-7-6-8-10-22/h6-14,23H,15-19H2,1-5H3.

What are the key properties of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 549.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).