tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

C31H33Cl3N4O5 — CID 166347698

About tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 166347698) has the molecular formula C31H33Cl3N4O5 and a molecular weight of 647.99 g/mol. Its IUPAC name is tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 166347698
• Molecular Formula: C31H33Cl3N4O5
• Molecular Weight: 647.99 g/mol
• Exact Mass: 646.15
• IUPAC Name: tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: Cc1c(C(=O)NCC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C(=O)O2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H33Cl3N4O5/c1-18-25(36-38(24-10-9-21(33)15-23(24)34)26(18)19-5-7-20(32)8-6-19)27(39)35-17-22-16-31(28(40)42-22)11-13-37(14-12-31)29(41)43-30(2,3)4/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,35,39)
• InChIKey: KADPAIZUUBUJBG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.99
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 166347698) is tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is Cc1c(C(=O)NCC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C(=O)O2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is KADPAIZUUBUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N4O5/c1-18-25(36-38(24-10-9-21(33)15-23(24)34)26(18)19-5-7-20(32)8-6-19)27(39)35-17-22-16-31(28(40)42-22)11-13-37(14-12-31)29(41)43-30(2,3)4/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,35,39).

What are the key properties of tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 647.99 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166347698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).