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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide

C92H87Cl4FN20O8 — CID 159297323

About 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide (PubChem CID 159297323) has the molecular formula C92H87Cl4FN20O8 and a molecular weight of 1761.65 g/mol. Its IUPAC name is 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide
• PubChem CID: 159297323
• Molecular Formula: C92H87Cl4FN20O8
• Molecular Weight: 1761.65 g/mol
• Exact Mass: 1758.58
• IUPAC Name: 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCNCC1.[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
• InChI: InChI=1S/C25H26ClN5O2.C24H25ClN6O2.C22H18ClN5O2.C21H18ClFN4O2/c1-30-22(21(16-28-30)25(33)29-20-11-9-19(26)10-12-20)15-23(32)17-5-7-18(8-6-17)24(27)31-13-3-2-4-14-31;1-30-21(20(15-28-30)24(33)29-19-8-6-18(25)7-9-19)14-22(32)16-2-4-17(5-3-16)23(26)31-12-10-27-11-13-31;1-13(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;1-12(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/h5-12,16,27H,2-4,13-15H2,1H3,(H,29,33);2-9,15,26-27H,10-14H2,1H3,(H,29,33);4-10,12,24H,11H2,1,3H3,(H,27,30);3-9,11,24H,10H2,1-2H3,(H,26,29)/b27-24-;26-23-;24-13+;24-12+
• InChIKey: LAWWCZOEOJGWAX-QHTOGCNESA-N
• XLogP: 16.51
• TPSA: 374.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1761.65
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide?

The IUPAC name of 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide (CID 159297323) is 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide.

What is the SMILES notation for 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide?

The canonical SMILES for 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCNCC1.[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.

What is the InChIKey of 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide?

The InChIKey is LAWWCZOEOJGWAX-QHTOGCNESA-N. The full InChI is InChI=1S/C25H26ClN5O2.C24H25ClN6O2.C22H18ClN5O2.C21H18ClFN4O2/c1-30-22(21(16-28-30)25(33)29-20-11-9-19(26)10-12-20)15-23(32)17-5-7-18(8-6-17)24(27)31-13-3-2-4-14-31;1-30-21(20(15-28-30)24(33)29-19-8-6-18(25)7-9-19)14-22(32)16-2-4-17(5-3-16)23(26)31-12-10-27-11-13-31;1-13(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;1-12(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/h5-12,16,27H,2-4,13-15H2,1H3,(H,29,33);2-9,15,26-27H,10-14H2,1H3,(H,29,33);4-10,12,24H,11H2,1,3H3,(H,27,30);3-9,11,24H,10H2,1-2H3,(H,26,29)/b27-24-;26-23-;24-13+;24-12+.

What are the key properties of 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 1761.65 g/mol, XLogP of 16.51, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide;N-(4-chlorophenyl)-1-methyl-5-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 159297323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).