methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate

C25H27ClF3N3O3S2 — CID 139656235

About methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate

methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate (PubChem CID 139656235) has the molecular formula C25H27ClF3N3O3S2 and a molecular weight of 574.09 g/mol. Its IUPAC name is methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate.

Molecular Properties

• Compound Name: methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
• PubChem CID: 139656235
• Molecular Formula: C25H27ClF3N3O3S2
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.11
• IUPAC Name: methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
• SMILES: COC(=O)SN(C(=O)CN1CC(C)(CCCSC)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H27ClF3N3O3S2/c1-24(13-4-14-36-3)16-31(30-22(24)17-5-9-19(26)10-6-17)15-21(33)32(37-23(34)35-2)20-11-7-18(8-12-20)25(27,28)29/h5-12H,4,13-16H2,1-3H3
• InChIKey: BBWVPIPRGOYCAS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 62.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?

The IUPAC name of methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate (CID 139656235) is methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate.

What is the SMILES notation for methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?

The canonical SMILES for methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate is COC(=O)SN(C(=O)CN1CC(C)(CCCSC)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?

The InChIKey is BBWVPIPRGOYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3S2/c1-24(13-4-14-36-3)16-31(30-22(24)17-5-9-19(26)10-6-17)15-21(33)32(37-23(34)35-2)20-11-7-18(8-12-20)25(27,28)29/h5-12H,4,13-16H2,1-3H3.

What are the key properties of methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?

methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate has a molecular weight of 574.09 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate is sourced from PubChem (CID 139656235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).