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

C24H20BrClN6O4 — CID 140963642

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

[6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 140963642) has the molecular formula C24H20BrClN6O4 and a molecular weight of 571.82 g/mol. Its IUPAC name is [6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone
• PubChem CID: 140963642
• Molecular Formula: C24H20BrClN6O4
• Molecular Weight: 571.82 g/mol
• Exact Mass: 570.04
• IUPAC Name: [6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone
• SMILES: COc1ccc(Cn2nc(Nc3cc(NBr)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C24H20BrClN6O4/c1-14-22(32(34)35)24(30-31(14)13-15-7-9-16(36-2)10-8-15)28-20-11-21(29-25)27-12-18(20)23(33)17-5-3-4-6-19(17)26/h3-12H,13H2,1-2H3,(H2,27,28,29,30)
• InChIKey: WXEGUCGGHXCDOP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.82
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', '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 [6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone?

The IUPAC name of [6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 140963642) is [6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone.

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

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

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

The InChIKey is WXEGUCGGHXCDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN6O4/c1-14-22(32(34)35)24(30-31(14)13-15-7-9-16(36-2)10-8-15)28-20-11-21(29-25)27-12-18(20)23(33)17-5-3-4-6-19(17)26/h3-12H,13H2,1-2H3,(H2,27,28,29,30).

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

[6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 571.82 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(bromoamino)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 140963642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).