dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate

C24H19Cl2K2N7O6S — CID 18335429

About dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate

dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate (PubChem CID 18335429) has the molecular formula C24H19Cl2K2N7O6S and a molecular weight of 682.63 g/mol. Its IUPAC name is dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate
• PubChem CID: 18335429
• Molecular Formula: C24H19Cl2K2N7O6S
• Molecular Weight: 682.63 g/mol
• Exact Mass: 680.98
• IUPAC Name: dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate
• SMILES: CC(=O)Nc1cc(N2CCC(C(=O)[O-])CC2)ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+]
• InChI: InChI=1S/C24H21Cl2N7O6S.2K/c1-13(34)29-21-8-16(32-6-4-14(5-7-32)24(35)36)2-3-20(21)30-31-23-15(11-27)12-28-33(23)22-18(25)9-17(10-19(22)26)40(37,38)39;;/h2-3,8-10,12,14H,4-7H2,1H3,(H,29,34)(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+
• InChIKey: KPJXNZIILUNPIX-DGVXSHAUSA-L
• XLogP: -2.70
• TPSA: 196.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate?

The IUPAC name of dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate (CID 18335429) is dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate is CC(=O)Nc1cc(N2CCC(C(=O)[O-])CC2)ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].

What is the InChIKey of dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate?

The InChIKey is KPJXNZIILUNPIX-DGVXSHAUSA-L. The full InChI is InChI=1S/C24H21Cl2N7O6S.2K/c1-13(34)29-21-8-16(32-6-4-14(5-7-32)24(35)36)2-3-20(21)30-31-23-15(11-27)12-28-33(23)22-18(25)9-17(10-19(22)26)40(37,38)39;;/h2-3,8-10,12,14H,4-7H2,1H3,(H,29,34)(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+;;.

What are the key properties of dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate?

dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate has a molecular weight of 682.63 g/mol, XLogP of -2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 18335429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).