2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde

C29H30ClN7O4 — CID 137462382

About 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde

2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde (PubChem CID 137462382) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde
• PubChem CID: 137462382
• Molecular Formula: C29H30ClN7O4
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde
• SMILES: COc1ccc(Cn2nc(Nc3cc(N4CCN(C)CC4)nc(-c4ccccc4Cl)c3C=O)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C29H30ClN7O4/c1-19-28(37(39)40)29(33-36(19)17-20-8-10-21(41-3)11-9-20)31-25-16-26(35-14-12-34(2)13-15-35)32-27(23(25)18-38)22-6-4-5-7-24(22)30/h4-11,16,18H,12-15,17H2,1-3H3,(H,31,32,33)
• InChIKey: UTMLQTKLZGJZSX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.06
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde?

The IUPAC name of 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde (CID 137462382) is 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde.

What is the SMILES notation for 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde?

The canonical SMILES for 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde is COc1ccc(Cn2nc(Nc3cc(N4CCN(C)CC4)nc(-c4ccccc4Cl)c3C=O)c([N+](=O)[O-])c2C)cc1.

What is the InChIKey of 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde?

The InChIKey is UTMLQTKLZGJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c1-19-28(37(39)40)29(33-36(19)17-20-8-10-21(41-3)11-9-20)31-25-16-26(35-14-12-34(2)13-15-35)32-27(23(25)18-38)22-6-4-5-7-24(22)30/h4-11,16,18H,12-15,17H2,1-3H3,(H,31,32,33).

What are the key properties of 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde?

2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde has a molecular weight of 576.06 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 137462382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).