N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide

C45H48Cl2N16O4 — CID 159137587

About N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide

N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (PubChem CID 159137587) has the molecular formula C45H48Cl2N16O4 and a molecular weight of 947.89 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
• PubChem CID: 159137587
• Molecular Formula: C45H48Cl2N16O4
• Molecular Weight: 947.89 g/mol
• Exact Mass: 946.34
• IUPAC Name: N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCN(C)CC1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCNCC1
• InChI: InChI=1S/C23H25ClN8O2.C22H23ClN8O2/c1-30-9-11-32(12-10-30)20(25)15-3-5-16(6-4-15)22(33)29-21-18(14-27-31(21)2)23(34)28-19-8-7-17(24)13-26-19;1-30-20(17(13-27-30)22(33)28-18-7-6-16(23)12-26-18)29-21(32)15-4-2-14(3-5-15)19(24)31-10-8-25-9-11-31/h3-8,13-14,25H,9-12H2,1-2H3,(H,29,33)(H,26,28,34);2-7,12-13,24-25H,8-11H2,1H3,(H,29,32)(H,26,28,33)/b25-20-;24-19-
• InChIKey: KHROZXUMMVJIQV-LLYAMHRRSA-N
• XLogP: 4.75
• TPSA: 247.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.89
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (CID 159137587) is N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCN(C)CC1.[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N1CCNCC1.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?

The InChIKey is KHROZXUMMVJIQV-LLYAMHRRSA-N. The full InChI is InChI=1S/C23H25ClN8O2.C22H23ClN8O2/c1-30-9-11-32(12-10-30)20(25)15-3-5-16(6-4-15)22(33)29-21-18(14-27-31(21)2)23(34)28-19-8-7-17(24)13-26-19;1-30-20(17(13-27-30)22(33)28-18-7-6-16(23)12-26-18)29-21(32)15-4-2-14(3-5-15)19(24)31-10-8-25-9-11-31/h3-8,13-14,25H,9-12H2,1-2H3,(H,29,33)(H,26,28,34);2-7,12-13,24-25H,8-11H2,1H3,(H,29,32)(H,26,28,33)/b25-20-;24-19-.

What are the key properties of N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?

N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide has a molecular weight of 947.89 g/mol, XLogP of 4.75, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide;N-(5-chloro-2-pyridinyl)-1-methyl-5-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 159137587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).