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

C29H30ClN7O4 — CID 137462372

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

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone (PubChem CID 137462372) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
• PubChem CID: 137462372
• Molecular Formula: C29H30ClN7O4
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.20
• IUPAC Name: (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
• SMILES: COc1ccc(Cn2nc(Nc3cc(N4CCN(C)CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C29H30ClN7O4/c1-19-27(37(39)40)29(33-36(19)18-20-8-10-21(41-3)11-9-20)32-25-16-26(35-14-12-34(2)13-15-35)31-17-23(25)28(38)22-6-4-5-7-24(22)30/h4-11,16-17H,12-15,18H2,1-3H3,(H,31,32,33)
• InChIKey: XHFUJFSNIVBEEU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.06
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone?

The IUPAC name of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone (CID 137462372) is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone.

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

The canonical SMILES for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(N4CCN(C)CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.

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

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

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

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone has a molecular weight of 576.06 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 137462372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).