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

C21H18N6O4S — CID 98119105

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

(4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (PubChem CID 98119105) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• PubChem CID: 98119105
• Molecular Formula: C21H18N6O4S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.11
• IUPAC Name: (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• SMILES: CCOc1ccccc1/N=N/[C@@H]1C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C
• InChI: InChI=1S/C21H18N6O4S/c1-3-31-18-10-5-4-9-16(18)23-24-19-13(2)25-26(20(19)28)21-22-17(12-32-21)14-7-6-8-15(11-14)27(29)30/h4-12,19H,3H2,1-2H3/b24-23+/t19-/m0/s1
• InChIKey: MMUQGXVOCDZLPM-SMIQVMJNSA-N
• XLogP: 4.99
• TPSA: 122.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	4.99
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 (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one?

The IUPAC name of (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (CID 98119105) is (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

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

The canonical SMILES for (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is CCOc1ccccc1/N=N/[C@@H]1C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C.

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

The InChIKey is MMUQGXVOCDZLPM-SMIQVMJNSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-3-31-18-10-5-4-9-16(18)23-24-19-13(2)25-26(20(19)28)21-22-17(12-32-21)14-7-6-8-15(11-14)27(29)30/h4-12,19H,3H2,1-2H3/b24-23+/t19-/m0/s1.

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

(4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one has a molecular weight of 450.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 98119105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).