tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide

C21H19K3N17O5- — CID 58121500

IUPACtripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide
SMILESCc1nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C(=O)[O-])cnn4C)c3N)n2)c(N)c1/N=N/c1c([C-]=O)cnn1C.[K+].[K+].[K+].[OH-]
InChIInChI=1S/C21H20N17O4.3K.H2O/c1-8-12(29-31-16-10(7-39)5-24-35(16)3)14(22)37(33-8)19-26-20(28-21(42)27-19)38-15(23)13(9(2)34-38)30-32-17-11(18(40)41)6-25-36(17)4;;;;/h5-6H,22-23H2,1-4H3,(H,40,41)(H,26,27,28,42);;;;1H2/q-1;3*+1;/p-3/b31-29+,32-30+;;;;
InChIKeyWVHMVSCJVAVMRA-NCBXINBRSA-K
MW706.79 g/mol
LogP-9.95
Rot. Bonds8

About tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide

tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide (PubChem CID 58121500) has the molecular formula C21H19K3N17O5- and a molecular weight of 706.79 g/mol. Its IUPAC name is tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide.

Molecular Properties

Compound Nametripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide
PubChem CID58121500
Molecular FormulaC21H19K3N17O5-
Molecular Weight706.79 g/mol
Exact Mass706.07
IUPAC Nametripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide
SMILESCc1nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C(=O)[O-])cnn4C)c3N)n2)c(N)c1/N=N/c1c([C-]=O)cnn1C.[K+].[K+].[K+].[OH-]
InChIInChI=1S/C21H20N17O4.3K.H2O/c1-8-12(29-31-16-10(7-39)5-24-35(16)3)14(22)37(33-8)19-26-20(28-21(42)27-19)38-15(23)13(9(2)34-38)30-32-17-11(18(40)41)6-25-36(17)4;;;;/h5-6H,22-23H2,1-4H3,(H,40,41)(H,26,27,28,42);;;;1H2/q-1;3*+1;/p-3/b31-29+,32-30+;;;;
InChIKeyWVHMVSCJVAVMRA-NCBXINBRSA-K
XLogP-9.95
TPSA321.69 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 5-9.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide?
The IUPAC name of tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide (CID 58121500) is tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide.
What is the SMILES notation for tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide?
The canonical SMILES for tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide is Cc1nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C(=O)[O-])cnn4C)c3N)n2)c(N)c1/N=N/c1c([C-]=O)cnn1C.[K+].[K+].[K+].[OH-].
What is the InChIKey of tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide?
The InChIKey is WVHMVSCJVAVMRA-NCBXINBRSA-K. The full InChI is InChI=1S/C21H20N17O4.3K.H2O/c1-8-12(29-31-16-10(7-39)5-24-35(16)3)14(22)37(33-8)19-26-20(28-21(42)27-19)38-15(23)13(9(2)34-38)30-32-17-11(18(40)41)6-25-36(17)4;;;;/h5-6H,22-23H2,1-4H3,(H,40,41)(H,26,27,28,42);;;;1H2/q-1;3*+1;/p-3/b31-29+,32-30+;;;;.
What are the key properties of tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide?
tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide has a molecular weight of 706.79 g/mol, XLogP of -9.95, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;5-[[5-amino-1-[4-[5-amino-3-methyl-4-[[1-methyl-4-(oxomethyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;hydroxide is sourced from PubChem (CID 58121500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).