N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

C32H26FN7O4S2 — CID 99660938

About N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 99660938) has the molecular formula C32H26FN7O4S2 and a molecular weight of 655.74 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 99660938
• Molecular Formula: C32H26FN7O4S2
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.15
• IUPAC Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: Cc1cccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)c1
• InChI: InChI=1S/C32H26FN7O4S2/c1-20-4-2-5-25(16-20)38-29(18-34-31(42)22-9-13-24(14-10-22)40(43)44)35-36-32(38)46-19-30(41)39-27(21-7-11-23(33)12-8-21)17-26(37-39)28-6-3-15-45-28/h2-16,27H,17-19H2,1H3,(H,34,42)/t27-/m1/s1
• InChIKey: WWXPBZFCFHCIIX-HHHXNRCGSA-N
• XLogP: 6.08
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The IUPAC name of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 99660938) is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

What is the SMILES notation for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The canonical SMILES for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is Cc1cccc(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)c1.

What is the InChIKey of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The InChIKey is WWXPBZFCFHCIIX-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H26FN7O4S2/c1-20-4-2-5-25(16-20)38-29(18-34-31(42)22-9-13-24(14-10-22)40(43)44)35-36-32(38)46-19-30(41)39-27(21-7-11-23(33)12-8-21)17-26(37-39)28-6-3-15-45-28/h2-16,27H,17-19H2,1H3,(H,34,42)/t27-/m1/s1.

What are the key properties of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 655.74 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 99660938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).