ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate

C23H20BrClF3N3O5S — CID 19852403

About ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate

ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852403) has the molecular formula C23H20BrClF3N3O5S and a molecular weight of 622.85 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
• PubChem CID: 19852403
• Molecular Formula: C23H20BrClF3N3O5S
• Molecular Weight: 622.85 g/mol
• Exact Mass: 620.99
• IUPAC Name: ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
• SMILES: CCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C23H20BrClF3N3O5S/c1-4-36-19(32)22(2)12-30(29-18(22)13-5-10-16(17(25)11-13)23(26,27)28)20(33)31(37-21(34)35-3)15-8-6-14(24)7-9-15/h5-11H,4,12H2,1-3H3
• InChIKey: BEBBLROLVHRPRI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 88.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852403) is ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

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

The canonical SMILES for ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)N(SC(=O)OC)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

What is the InChIKey of ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate?

The InChIKey is BEBBLROLVHRPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClF3N3O5S/c1-4-36-19(32)22(2)12-30(29-18(22)13-5-10-16(17(25)11-13)23(26,27)28)20(33)31(37-21(34)35-3)15-8-6-14(24)7-9-15/h5-11H,4,12H2,1-3H3.

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

ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 622.85 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).