N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide

C28H28Cl2N4O3S — CID 1060744

About N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide (PubChem CID 1060744) has the molecular formula C28H28Cl2N4O3S and a molecular weight of 571.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide
• PubChem CID: 1060744
• Molecular Formula: C28H28Cl2N4O3S
• Molecular Weight: 571.53 g/mol
• Exact Mass: 570.13
• IUPAC Name: N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide
• SMILES: CC(C)(C)c1cc(NC(=O)CN(Cc2ccco2)C(=O)CSc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C28H28Cl2N4O3S/c1-28(2,3)24-15-25(34(32-24)19-11-12-22(29)23(30)14-19)31-26(35)17-33(16-20-8-7-13-37-20)27(36)18-38-21-9-5-4-6-10-21/h4-15H,16-18H2,1-3H3,(H,31,35)
• InChIKey: UETURKBABLUWFO-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide (CID 1060744) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccco2)C(=O)CSc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1.

What is the InChIKey of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?

The InChIKey is UETURKBABLUWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3S/c1-28(2,3)24-15-25(34(32-24)19-11-12-22(29)23(30)14-19)31-26(35)17-33(16-20-8-7-13-37-20)27(36)18-38-21-9-5-4-6-10-21/h4-15H,16-18H2,1-3H3,(H,31,35).

What are the key properties of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide has a molecular weight of 571.53 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide is sourced from PubChem (CID 1060744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).