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

C31H25Cl2K2N7O6S — CID 21351187

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

dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate (PubChem CID 21351187) has the molecular formula C31H25Cl2K2N7O6S and a molecular weight of 772.75 g/mol. Its IUPAC name is dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate
• PubChem CID: 21351187
• Molecular Formula: C31H25Cl2K2N7O6S
• Molecular Weight: 772.75 g/mol
• Exact Mass: 771.02
• IUPAC Name: dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate
• SMILES: CCC(=O)Nc1cc(N2CCCC(C(=O)[O-])C2)ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+]
• InChI: InChI=1S/C31H27Cl2N7O6S.2K/c1-2-27(41)35-26-13-20(39-12-6-9-19(17-39)31(42)43)10-11-25(26)36-37-30-22(16-34)28(18-7-4-3-5-8-18)38-40(30)29-23(32)14-21(15-24(29)33)47(44,45)46;;/h3-5,7-8,10-11,13-15,19H,2,6,9,12,17H2,1H3,(H,35,41)(H,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-36+
• InChIKey: BNGKHWBZCVSTCY-XYGSCRSOSA-L
• XLogP: -0.64
• TPSA: 196.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.75
LogP ≤ 5	-0.64
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-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate?

The IUPAC name of dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate (CID 21351187) is dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate.

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

The canonical SMILES for dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate is CCC(=O)Nc1cc(N2CCCC(C(=O)[O-])C2)ccc1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].

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

The InChIKey is BNGKHWBZCVSTCY-XYGSCRSOSA-L. The full InChI is InChI=1S/C31H27Cl2N7O6S.2K/c1-2-27(41)35-26-13-20(39-12-6-9-19(17-39)31(42)43)10-11-25(26)36-37-30-22(16-34)28(18-7-4-3-5-8-18)38-40(30)29-23(32)14-21(15-24(29)33)47(44,45)46;;/h3-5,7-8,10-11,13-15,19H,2,6,9,12,17H2,1H3,(H,35,41)(H,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-36+;;.

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

dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate has a molecular weight of 772.75 g/mol, XLogP of -0.64, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-phenylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 21351187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).