5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)

C102H93Cl5N28O10 — CID 159505912

About 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)

5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide) (PubChem CID 159505912) has the molecular formula C102H93Cl5N28O10 and a molecular weight of 2048.32 g/mol. Its IUPAC name is 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide).

Molecular Properties

• Compound Name: 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)
• PubChem CID: 159505912
• Molecular Formula: C102H93Cl5N28O10
• Molecular Weight: 2048.32 g/mol
• Exact Mass: 2044.61
• IUPAC Name: 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCC1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.[H]/N=C(\N)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1
• InChI: InChI=1S/C22H21ClN6O2.C21H19ClN6O2.2C20H18ClN5O2.C19H17ClN6O2/c1-28-18(17(13-26-28)22(31)27-20-8-7-16(23)12-25-20)11-19(30)14-3-5-15(6-4-14)21(24)29-9-2-10-29;1-27-17(16(12-25-27)21(30)26-19-7-6-15(22)11-24-19)10-18(29)13-2-4-14(5-3-13)20(23)28-8-9-28;2*1-12(22)13-3-5-14(6-4-13)18(27)9-17-16(11-24-26(17)2)20(28)25-19-8-7-15(21)10-23-19;1-26-15(8-16(27)11-2-4-12(5-3-11)18(21)22)14(10-24-26)19(28)25-17-7-6-13(20)9-23-17/h3-8,12-13,24H,2,9-11H2,1H3,(H,25,27,31);2-7,11-12,23H,8-10H2,1H3,(H,24,26,30);2*3-8,10-11,22H,9H2,1-2H3,(H,23,25,28);2-7,9-10H,8H2,1H3,(H3,21,22)(H,23,25,28)/b24-21-;23-20-;2*22-12+
• InChIKey: LZZFXBGXZZBONU-TUXBMVLHSA-N
• XLogP: 15.46
• TPSA: 535.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.32
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)?

The IUPAC name of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide) (CID 159505912) is 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide).

What is the SMILES notation for 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)?

The canonical SMILES for 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide) is [H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCC1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.[H]/N=C(\C)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.[H]/N=C(\N)c1ccc(C(=O)Cc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1.

What is the InChIKey of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)?

The InChIKey is LZZFXBGXZZBONU-TUXBMVLHSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C21H19ClN6O2.2C20H18ClN5O2.C19H17ClN6O2/c1-28-18(17(13-26-28)22(31)27-20-8-7-16(23)12-25-20)11-19(30)14-3-5-15(6-4-14)21(24)29-9-2-10-29;1-27-17(16(12-25-27)21(30)26-19-7-6-15(22)11-24-19)10-18(29)13-2-4-14(5-3-13)20(23)28-8-9-28;2*1-12(22)13-3-5-14(6-4-13)18(27)9-17-16(11-24-26(17)2)20(28)25-19-8-7-15(21)10-23-19;1-26-15(8-16(27)11-2-4-12(5-3-11)18(21)22)14(10-24-26)19(28)25-17-7-6-13(20)9-23-17/h3-8,12-13,24H,2,9-11H2,1H3,(H,25,27,31);2-7,11-12,23H,8-10H2,1H3,(H,24,26,30);2*3-8,10-11,22H,9H2,1-2H3,(H,23,25,28);2-7,9-10H,8H2,1H3,(H3,21,22)(H,23,25,28)/b24-21-;23-20-;2*22-12+;.

What are the key properties of 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide)?

5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide) has a molecular weight of 2048.32 g/mol, XLogP of 15.46, 30 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-[4-(aziridine-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;5-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-1-methylpyrazole-4-carboxamide;bis(N-(5-chloro-2-pyridinyl)-5-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-1-methylpyrazole-4-carboxamide) is sourced from PubChem (CID 159505912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).