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

C26H23Cl2K2N7O6S — CID 18335387

IUPACdipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate
SMILESCCC(=O)Nc1cc(N2CCCC(C(=O)[O-])C2)ccc1/N=N/c1c(C#N)c(C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+]
InChIInChI=1S/C26H25Cl2N7O6S.2K/c1-3-23(36)30-22-9-16(34-8-4-5-15(13-34)26(37)38)6-7-21(22)31-32-25-18(12-29)14(2)33-35(25)24-19(27)10-17(11-20(24)28)42(39,40)41;;/h6-7,9-11,15H,3-5,8,13H2,1-2H3,(H,30,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2/b32-31+;;
InChIKeyFNWVQSUYQFSQTA-GLDAUVFXSA-L
MW710.68 g/mol
LogP-2.00
Rot. Bonds8

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

dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate (PubChem CID 18335387) has the molecular formula C26H23Cl2K2N7O6S and a molecular weight of 710.68 g/mol. Its IUPAC name is dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namedipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate
PubChem CID18335387
Molecular FormulaC26H23Cl2K2N7O6S
Molecular Weight710.68 g/mol
Exact Mass709.01
IUPAC Namedipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate
SMILESCCC(=O)Nc1cc(N2CCCC(C(=O)[O-])C2)ccc1/N=N/c1c(C#N)c(C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+]
InChIInChI=1S/C26H25Cl2N7O6S.2K/c1-3-23(36)30-22-9-16(34-8-4-5-15(13-34)26(37)38)6-7-21(22)31-32-25-18(12-29)14(2)33-35(25)24-19(27)10-17(11-20(24)28)42(39,40)41;;/h6-7,9-11,15H,3-5,8,13H2,1-2H3,(H,30,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2/b32-31+;;
InChIKeyFNWVQSUYQFSQTA-GLDAUVFXSA-L
XLogP-2.00
TPSA196.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-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-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate (CID 18335387) is dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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(C)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-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate?
The InChIKey is FNWVQSUYQFSQTA-GLDAUVFXSA-L. The full InChI is InChI=1S/C26H25Cl2N7O6S.2K/c1-3-23(36)30-22-9-16(34-8-4-5-15(13-34)26(37)38)6-7-21(22)31-32-25-18(12-29)14(2)33-35(25)24-19(27)10-17(11-20(24)28)42(39,40)41;;/h6-7,9-11,15H,3-5,8,13H2,1-2H3,(H,30,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2/b32-31+;;.
What are the key properties of dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate?
dipotassium;1-[4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate has a molecular weight of 710.68 g/mol, XLogP of -2.00, 8 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-methylpyrazol-5-yl]diazenyl]-3-(propanoylamino)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 18335387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).