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

C25H26BrClF3N3O3S — CID 19852780

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

ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate (PubChem CID 19852780) has the molecular formula C25H26BrClF3N3O3S and a molecular weight of 620.92 g/mol. Its IUPAC name is ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate
• PubChem CID: 19852780
• Molecular Formula: C25H26BrClF3N3O3S
• Molecular Weight: 620.92 g/mol
• Exact Mass: 619.05
• IUPAC Name: ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate
• SMILES: CCOC(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
• InChI: InChI=1S/C25H26BrClF3N3O3S/c1-4-36-23(35)33(18-9-7-17(26)8-10-18)22(34)32-15-24(2,12-5-13-37-3)21(31-32)16-6-11-19(20(27)14-16)25(28,29)30/h6-11,14H,4-5,12-13,15H2,1-3H3
• InChIKey: OBASMRFKWYGJNP-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 62.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.92
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate (CID 19852780) is ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate.

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

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

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

The InChIKey is OBASMRFKWYGJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClF3N3O3S/c1-4-36-23(35)33(18-9-7-17(26)8-10-18)22(34)32-15-24(2,12-5-13-37-3)21(31-32)16-6-11-19(20(27)14-16)25(28,29)30/h6-11,14H,4-5,12-13,15H2,1-3H3.

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

ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate has a molecular weight of 620.92 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate is sourced from PubChem (CID 19852780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).