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

C24H20BrClF3N3O6 — CID 19852551

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

ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852551) has the molecular formula C24H20BrClF3N3O6 and a molecular weight of 618.79 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
• PubChem CID: 19852551
• Molecular Formula: C24H20BrClF3N3O6
• Molecular Weight: 618.79 g/mol
• Exact Mass: 617.02
• IUPAC Name: ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
• SMILES: CCOC(=O)C1(C)CN(C(=O)N(C(=O)C(=O)OC)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C24H20BrClF3N3O6/c1-4-38-21(35)23(2)12-31(30-18(23)13-5-10-16(17(26)11-13)24(27,28)29)22(36)32(19(33)20(34)37-3)15-8-6-14(25)7-9-15/h5-11H,4,12H2,1-3H3
• InChIKey: JONTYYWZQUECPW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 105.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852551) is ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate.

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

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

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

The InChIKey is JONTYYWZQUECPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClF3N3O6/c1-4-38-21(35)23(2)12-31(30-18(23)13-5-10-16(17(26)11-13)24(27,28)29)22(36)32(19(33)20(34)37-3)15-8-6-14(25)7-9-15/h5-11H,4,12H2,1-3H3.

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

ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 618.79 g/mol, XLogP of 5.04, 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)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).