tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate

C25H35IN2O3S — CID 67385569

About tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate

tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate (PubChem CID 67385569) has the molecular formula C25H35IN2O3S and a molecular weight of 570.54 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
• PubChem CID: 67385569
• Molecular Formula: C25H35IN2O3S
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.14
• IUPAC Name: tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
• SMILES: CCSc1c(I)c(-c2ccccc2)nn1CC1CCC(COCC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C25H35IN2O3S/c1-5-32-24-22(26)23(20-9-7-6-8-10-20)27-28(24)15-18-11-13-19(14-12-18)16-30-17-21(29)31-25(2,3)4/h6-10,18-19H,5,11-17H2,1-4H3
• InChIKey: FUXAXSOSCBINOS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?

The IUPAC name of tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate (CID 67385569) is tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?

The canonical SMILES for tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate is CCSc1c(I)c(-c2ccccc2)nn1CC1CCC(COCC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?

The InChIKey is FUXAXSOSCBINOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35IN2O3S/c1-5-32-24-22(26)23(20-9-7-6-8-10-20)27-28(24)15-18-11-13-19(14-12-18)16-30-17-21(29)31-25(2,3)4/h6-10,18-19H,5,11-17H2,1-4H3.

What are the key properties of tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?

tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate has a molecular weight of 570.54 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[(5-ethylsulfanyl-4-iodo-3-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate is sourced from PubChem (CID 67385569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).