methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate

C25H24ClF6N3O4S — CID 19852061

About methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate

methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 19852061) has the molecular formula C25H24ClF6N3O4S and a molecular weight of 611.99 g/mol. Its IUPAC name is methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
• PubChem CID: 19852061
• Molecular Formula: C25H24ClF6N3O4S
• Molecular Weight: 611.99 g/mol
• Exact Mass: 611.11
• IUPAC Name: methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
• SMILES: COC(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C25H24ClF6N3O4S/c1-23(11-4-12-40-3)14-34(33-20(23)15-5-10-18(19(26)13-15)24(27,28)29)21(36)35(22(37)38-2)16-6-8-17(9-7-16)39-25(30,31)32/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: VKJFFFUUPNFERS-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.99
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?

The IUPAC name of methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate (CID 19852061) is methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate.

What is the SMILES notation for methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?

The canonical SMILES for methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate is COC(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?

The InChIKey is VKJFFFUUPNFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF6N3O4S/c1-23(11-4-12-40-3)14-34(33-20(23)15-5-10-18(19(26)13-15)24(27,28)29)21(36)35(22(37)38-2)16-6-8-17(9-7-16)39-25(30,31)32/h5-10,13H,4,11-12,14H2,1-3H3.

What are the key properties of methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate?

methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 611.99 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 19852061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).