N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide

C35H30FN7O6S — CID 3539556

About N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide

N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 3539556) has the molecular formula C35H30FN7O6S and a molecular weight of 695.73 g/mol. Its IUPAC name is N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• PubChem CID: 3539556
• Molecular Formula: C35H30FN7O6S
• Molecular Weight: 695.73 g/mol
• Exact Mass: 695.20
• IUPAC Name: N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3-c3ccc([N+](=O)[O-])cc3)C(c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C35H30FN7O6S/c1-48-28-14-6-22(7-15-28)30-19-31(23-8-16-29(49-2)17-9-23)42(40-30)33(44)21-50-35-39-38-32(20-37-34(45)24-4-3-5-25(36)18-24)41(35)26-10-12-27(13-11-26)43(46)47/h3-18,31H,19-21H2,1-2H3,(H,37,45)
• InChIKey: YHKURWCHCTTZLY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 154.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.73
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?

The IUPAC name of N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 3539556) is N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

What is the SMILES notation for N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?

The canonical SMILES for N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3-c3ccc([N+](=O)[O-])cc3)C(c3ccc(OC)cc3)C2)cc1.

What is the InChIKey of N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?

The InChIKey is YHKURWCHCTTZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O6S/c1-48-28-14-6-22(7-15-28)30-19-31(23-8-16-29(49-2)17-9-23)42(40-30)33(44)21-50-35-39-38-32(20-37-34(45)24-4-3-5-25(36)18-24)41(35)26-10-12-27(13-11-26)43(46)47/h3-18,31H,19-21H2,1-2H3,(H,37,45).

What are the key properties of N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?

N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 695.73 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 3539556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).