ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate

C27H38N4O6 — CID 169092279

About ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate

ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate (PubChem CID 169092279) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate
• PubChem CID: 169092279
• Molecular Formula: C27H38N4O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1n[nH]c(C2CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2)c1-c1cccc(C)n1
• InChI: InChI=1S/C27H38N4O6/c1-9-35-23(32)22-20(19-12-10-11-16(2)28-19)21(29-30-22)18-13-17(14-18)15-31(24(33)36-26(3,4)5)25(34)37-27(6,7)8/h10-12,17-18H,9,13-15H2,1-8H3,(H,29,30)
• InChIKey: CBLUYLIVIMCBMF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate?

The IUPAC name of ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate (CID 169092279) is ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate?

The canonical SMILES for ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2)c1-c1cccc(C)n1.

What is the InChIKey of ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate?

The InChIKey is CBLUYLIVIMCBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-9-35-23(32)22-20(19-12-10-11-16(2)28-19)21(29-30-22)18-13-17(14-18)15-31(24(33)36-26(3,4)5)25(34)37-27(6,7)8/h10-12,17-18H,9,13-15H2,1-8H3,(H,29,30).

What are the key properties of ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate?

ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclobutyl]-4-(6-methyl-2-pyridinyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 169092279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).