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

C43H46Cl2N14O5 — CID 142754266

About 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one (PubChem CID 142754266) has the molecular formula C43H46Cl2N14O5 and a molecular weight of 909.84 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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one
• PubChem CID: 142754266
• Molecular Formula: C43H46Cl2N14O5
• Molecular Weight: 909.84 g/mol
• Exact Mass: 908.32
• IUPAC Name: 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one
• SMILES: Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)ncc2C(C(=O)C(c2ccccc2Cl)c2cnc(N3CCN(C)CC3)cc2Nc2n[nH]c(C)c2[N+](=O)[O-])c2ccccc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C43H46Cl2N14O5/c1-25-39(58(61)62)42(52-50-25)48-33-21-35(56-17-13-54(3)14-18-56)46-23-29(33)37(27-9-5-7-11-31(27)44)41(60)38(28-10-6-8-12-32(28)45)30-24-47-36(57-19-15-55(4)16-20-57)22-34(30)49-43-40(59(63)64)26(2)51-53-43/h5-12,21-24,37-38H,13-20H2,1-4H3,(H2,46,48,50,52)(H2,47,49,51,53)
• InChIKey: MQZUQEGDWNBWAW-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 223.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.84
LogP ≤ 5	7.19
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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one (CID 142754266) is 1,3-bis(2-chlorophenyl)-1,3-bis[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one is Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)ncc2C(C(=O)C(c2ccccc2Cl)c2cnc(N3CCN(C)CC3)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-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one?

The InChIKey is MQZUQEGDWNBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46Cl2N14O5/c1-25-39(58(61)62)42(52-50-25)48-33-21-35(56-17-13-54(3)14-18-56)46-23-29(33)37(27-9-5-7-11-31(27)44)41(60)38(28-10-6-8-12-32(28)45)30-24-47-36(57-19-15-55(4)16-20-57)22-34(30)49-43-40(59(63)64)26(2)51-53-43/h5-12,21-24,37-38H,13-20H2,1-4H3,(H2,46,48,50,52)(H2,47,49,51,53).

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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one has a molecular weight of 909.84 g/mol, XLogP of 7.19, 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-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 142754266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).