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

C20H16N6O4S — CID 98119086

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

(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (PubChem CID 98119086) has the molecular formula C20H16N6O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is (4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• PubChem CID: 98119086
• Molecular Formula: C20H16N6O4S
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.10
• IUPAC Name: (4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• SMILES: COc1cccc(/N=N/[C@H]2C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)c1
• InChI: InChI=1S/C20H16N6O4S/c1-12-18(23-22-14-6-4-8-16(10-14)30-2)19(27)25(24-12)20-21-17(11-31-20)13-5-3-7-15(9-13)26(28)29/h3-11,18H,1-2H3/b23-22+/t18-/m1/s1
• InChIKey: ZEMWZFFQPVRDLP-KGNHYALCSA-N
• XLogP: 4.60
• TPSA: 122.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (CID 98119086) is (4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

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

The canonical SMILES for (4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is COc1cccc(/N=N/[C@H]2C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)c1.

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

The InChIKey is ZEMWZFFQPVRDLP-KGNHYALCSA-N. The full InChI is InChI=1S/C20H16N6O4S/c1-12-18(23-22-14-6-4-8-16(10-14)30-2)19(27)25(24-12)20-21-17(11-31-20)13-5-3-7-15(9-13)26(28)29/h3-11,18H,1-2H3/b23-22+/t18-/m1/s1.

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

(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one has a molecular weight of 436.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 98119086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).