1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one

C41H40Cl2N12O7 — CID 142754268

About 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one

1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one (PubChem CID 142754268) has the molecular formula C41H40Cl2N12O7 and a molecular weight of 883.75 g/mol. Its IUPAC name is 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one
• PubChem CID: 142754268
• Molecular Formula: C41H40Cl2N12O7
• Molecular Weight: 883.75 g/mol
• Exact Mass: 882.25
• IUPAC Name: 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one
• SMILES: Cc1[nH]nc(Nc2cc(N3CCOCC3)ncc2C(C(=O)C(c2ccccc2Cl)c2cnc(N3CCOCC3)cc2Nc2n[nH]c(C)c2[N+](=O)[O-])c2ccccc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C41H40Cl2N12O7/c1-23-37(54(57)58)40(50-48-23)46-31-19-33(52-11-15-61-16-12-52)44-21-27(31)35(25-7-3-5-9-29(25)42)39(56)36(26-8-4-6-10-30(26)43)28-22-45-34(53-13-17-62-18-14-53)20-32(28)47-41-38(55(59)60)24(2)49-51-41/h3-10,19-22,35-36H,11-18H2,1-2H3,(H2,44,46,48,50)(H2,45,47,49,51)
• InChIKey: KWTNLWKNXXQERO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 235.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.75
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?

The IUPAC name of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one (CID 142754268) is 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one.

What is the SMILES notation for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?

The canonical SMILES for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one is Cc1[nH]nc(Nc2cc(N3CCOCC3)ncc2C(C(=O)C(c2ccccc2Cl)c2cnc(N3CCOCC3)cc2Nc2n[nH]c(C)c2[N+](=O)[O-])c2ccccc2Cl)c1[N+](=O)[O-].

What is the InChIKey of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?

The InChIKey is KWTNLWKNXXQERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40Cl2N12O7/c1-23-37(54(57)58)40(50-48-23)46-31-19-33(52-11-15-61-16-12-52)44-21-27(31)35(25-7-3-5-9-29(25)42)39(56)36(26-8-4-6-10-30(26)43)28-22-45-34(53-13-17-62-18-14-53)20-32(28)47-41-38(55(59)60)24(2)49-51-41/h3-10,19-22,35-36H,11-18H2,1-2H3,(H2,44,46,48,50)(H2,45,47,49,51).

What are the key properties of 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one?

1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one has a molecular weight of 883.75 g/mol, XLogP of 7.36, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]propan-2-one is sourced from PubChem (CID 142754268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).