N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide

C85H73BrCl2F3N17O8 — CID 158108123

About N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide

N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 158108123) has the molecular formula C85H73BrCl2F3N17O8 and a molecular weight of 1668.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 158108123
• Molecular Formula: C85H73BrCl2F3N17O8
• Molecular Weight: 1668.43 g/mol
• Exact Mass: 1665.43
• IUPAC Name: N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
• SMILES: [H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Br)cc3)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(F)cc3Cl)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(F)cc3F)cnn2C)cc1
• InChI: InChI=1S/C22H18ClN5O2.C21H19BrN4O2.C21H18ClFN4O2.C21H18F2N4O2/c1-13(24)14-4-6-15(7-5-14)21(29)11-20-17(12-26-28(20)3)22(30)27-18-9-8-16(23)10-19(18)25-2;1-13(23)14-3-5-15(6-4-14)20(27)11-19-18(12-24-26(19)2)21(28)25-17-9-7-16(22)8-10-17;1-12(24)13-3-5-14(6-4-13)20(28)10-19-16(11-25-27(19)2)21(29)26-18-8-7-15(23)9-17(18)22;1-12(24)13-3-5-14(6-4-13)20(28)10-19-16(11-25-27(19)2)21(29)26-18-8-7-15(22)9-17(18)23/h4-10,12,24H,11H2,1,3H3,(H,27,30);3-10,12,23H,11H2,1-2H3,(H,25,28);2*3-9,11,24H,10H2,1-2H3,(H,26,29)/b24-13+;23-13+;2*24-12+
• InChIKey: FQBXFIGKVNVBPL-QXALAHOHSA-N
• XLogP: 16.98
• TPSA: 355.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1668.43
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (CID 158108123) is N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is [H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Br)cc3)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3[N+]#[C-])cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(F)cc3Cl)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(F)cc3F)cnn2C)cc1.

What is the InChIKey of N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is FQBXFIGKVNVBPL-QXALAHOHSA-N. The full InChI is InChI=1S/C22H18ClN5O2.C21H19BrN4O2.C21H18ClFN4O2.C21H18F2N4O2/c1-13(24)14-4-6-15(7-5-14)21(29)11-20-17(12-26-28(20)3)22(30)27-18-9-8-16(23)10-19(18)25-2;1-13(23)14-3-5-15(6-4-14)20(27)11-19-18(12-24-26(19)2)21(28)25-17-9-7-16(22)8-10-17;1-12(24)13-3-5-14(6-4-13)20(28)10-19-16(11-25-27(19)2)21(29)26-18-8-7-15(23)9-17(18)22;1-12(24)13-3-5-14(6-4-13)20(28)10-19-16(11-25-27(19)2)21(29)26-18-8-7-15(22)9-17(18)23/h4-10,12,24H,11H2,1,3H3,(H,27,30);3-10,12,23H,11H2,1-2H3,(H,25,28);2*3-9,11,24H,10H2,1-2H3,(H,26,29)/b24-13+;23-13+;2*24-12+.

What are the key properties of N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?

N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 1668.43 g/mol, XLogP of 16.98, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2-chloro-4-fluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(4-chloro-2-isocyanophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide;N-(2,4-difluorophenyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 158108123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).