5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one

C19H13N7O5S — CID 3939931

About 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one

5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 3939931) has the molecular formula C19H13N7O5S and a molecular weight of 451.42 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
• PubChem CID: 3939931
• Molecular Formula: C19H13N7O5S
• Molecular Weight: 451.42 g/mol
• Exact Mass: 451.07
• IUPAC Name: 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H13N7O5S/c1-11-17(22-21-13-5-7-14(8-6-13)25(28)29)18(27)24(23-11)19-20-16(10-32-19)12-3-2-4-15(9-12)26(30)31/h2-10,23H,1H3/b22-21+
• InChIKey: OHNJMOXVLIOKDQ-QURGRASLSA-N
• XLogP: 4.83
• TPSA: 161.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.42
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?

The IUPAC name of 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 3939931) is 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

What is the SMILES notation for 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?

The canonical SMILES for 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?

The InChIKey is OHNJMOXVLIOKDQ-QURGRASLSA-N. The full InChI is InChI=1S/C19H13N7O5S/c1-11-17(22-21-13-5-7-14(8-6-13)25(28)29)18(27)24(23-11)19-20-16(10-32-19)12-3-2-4-15(9-12)26(30)31/h2-10,23H,1H3/b22-21+.

What are the key properties of 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?

5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 451.42 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 3939931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).