ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate

C26H28BrClF3N3O3S — CID 139656621

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

ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate (PubChem CID 139656621) has the molecular formula C26H28BrClF3N3O3S and a molecular weight of 634.95 g/mol. Its IUPAC name is ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate
• PubChem CID: 139656621
• Molecular Formula: C26H28BrClF3N3O3S
• Molecular Weight: 634.95 g/mol
• Exact Mass: 633.07
• IUPAC Name: ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate
• SMILES: CCOC(=O)N(C(=O)CN1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
• InChI: InChI=1S/C26H28BrClF3N3O3S/c1-4-37-24(36)34(19-9-7-18(27)8-10-19)22(35)15-33-16-25(2,12-5-13-38-3)23(32-33)17-6-11-20(21(28)14-17)26(29,30)31/h6-11,14H,4-5,12-13,15-16H2,1-3H3
• InChIKey: ZORKNDISNUHJMY-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.95
LogP ≤ 5	7.48
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 ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate?

The IUPAC name of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate (CID 139656621) is ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate.

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

The canonical SMILES for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate is CCOC(=O)N(C(=O)CN1CC(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-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate?

The InChIKey is ZORKNDISNUHJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClF3N3O3S/c1-4-37-24(36)34(19-9-7-18(27)8-10-19)22(35)15-33-16-25(2,12-5-13-38-3)23(32-33)17-6-11-20(21(28)14-17)26(29,30)31/h6-11,14H,4-5,12-13,15-16H2,1-3H3.

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

ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate has a molecular weight of 634.95 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate is sourced from PubChem (CID 139656621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).