4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one

C25H15Cl2N7O6S — CID 3972251

About 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one

4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 3972251) has the molecular formula C25H15Cl2N7O6S and a molecular weight of 612.41 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
• PubChem CID: 3972251
• Molecular Formula: C25H15Cl2N7O6S
• Molecular Weight: 612.41 g/mol
• Exact Mass: 611.02
• IUPAC Name: 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)c3=O)n2)cc1
• InChI: InChI=1S/C25H15Cl2N7O6S/c1-40-17-8-4-13(5-9-17)20-12-41-25(28-20)32-24(35)23(21(31-32)14-2-6-15(7-3-14)33(36)37)30-29-22-18(26)10-16(34(38)39)11-19(22)27/h2-12,31H,1H3/b30-29+
• InChIKey: BEUHRBXHSSAIPQ-QVIHXGFCSA-N
• XLogP: 7.50
• TPSA: 170.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.41
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?

The IUPAC name of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one (CID 3972251) is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one.

What is the SMILES notation for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?

The canonical SMILES for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4c(Cl)cc([N+](=O)[O-])cc4Cl)c3=O)n2)cc1.

What is the InChIKey of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?

The InChIKey is BEUHRBXHSSAIPQ-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H15Cl2N7O6S/c1-40-17-8-4-13(5-9-17)20-12-41-25(28-20)32-24(35)23(21(31-32)14-2-6-15(7-3-14)33(36)37)30-29-22-18(26)10-16(34(38)39)11-19(22)27/h2-12,31H,1H3/b30-29+.

What are the key properties of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?

4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 612.41 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3972251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).