dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C21H17K2N9O4 — CID 135964235

IUPACdipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCc1nnc2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(C(C)(C)C)[nH]n12.[K+].[K+]
InChIInChI=1S/C21H19N9O4.2K/c1-10-24-27-18-15(16(21(2,3)4)28-29(10)18)25-26-17-13(8-22)9-23-30(17)14-6-11(19(31)32)5-12(7-14)20(33)34;;/h5-7,9,28H,1-4H3,(H,31,32)(H,33,34);;/q;2*+1/p-2/b26-25+;;
InChIKeyPBFMQYFKEIQPHS-LHPVOXLHSA-L
MW537.62 g/mol
LogP-5.13
Rot. Bonds5

About dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 135964235) has the molecular formula C21H17K2N9O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID135964235
Molecular FormulaC21H17K2N9O4
Molecular Weight537.62 g/mol
Exact Mass537.07
IUPAC Namedipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCc1nnc2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(C(C)(C)C)[nH]n12.[K+].[K+]
InChIInChI=1S/C21H19N9O4.2K/c1-10-24-27-18-15(16(21(2,3)4)28-29(10)18)25-26-17-13(8-22)9-23-30(17)14-6-11(19(31)32)5-12(7-14)20(33)34;;/h5-7,9,28H,1-4H3,(H,31,32)(H,33,34);;/q;2*+1/p-2/b26-25+;;
InChIKeyPBFMQYFKEIQPHS-LHPVOXLHSA-L
XLogP-5.13
TPSA192.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 5-5.13
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'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 135964235) is dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is Cc1nnc2c(/N=N/c3c(C#N)cnn3-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(C(C)(C)C)[nH]n12.[K+].[K+].
What is the InChIKey of dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is PBFMQYFKEIQPHS-LHPVOXLHSA-L. The full InChI is InChI=1S/C21H19N9O4.2K/c1-10-24-27-18-15(16(21(2,3)4)28-29(10)18)25-26-17-13(8-22)9-23-30(17)14-6-11(19(31)32)5-12(7-14)20(33)34;;/h5-7,9,28H,1-4H3,(H,31,32)(H,33,34);;/q;2*+1/p-2/b26-25+;;.
What are the key properties of dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 537.62 g/mol, XLogP of -5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-[5-[(6-tert-butyl-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135964235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).