methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C25H30N18O4 — CID 135979366

IUPACmethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(N(C)C)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N
InChIInChI=1S/C25H30N18O4/c1-11-16(33-35-20-13(15(45)10-44)8-28-40(20)5)18(26)42(37-11)24-30-23(39(3)4)31-25(32-24)43-19(27)17(12(2)38-43)34-36-21-14(22(46)47-7)9-29-41(21)6/h8-9,44H,10,26-27H2,1-7H3/b35-33+,36-34+
InChIKeyNKDOYDAGOKRDPJ-LBYUQGKWSA-N
MW646.64 g/mol
LogP1.35
Rot. Bonds10

About methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979366) has the molecular formula C25H30N18O4 and a molecular weight of 646.64 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979366
Molecular FormulaC25H30N18O4
Molecular Weight646.64 g/mol
Exact Mass646.27
IUPAC Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(N(C)C)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N
InChIInChI=1S/C25H30N18O4/c1-11-16(33-35-20-13(15(45)10-44)8-28-40(20)5)18(26)42(37-11)24-30-23(39(3)4)31-25(32-24)43-19(27)17(12(2)38-43)34-36-21-14(22(46)47-7)9-29-41(21)6/h8-9,44H,10,26-27H2,1-7H3/b35-33+,36-34+
InChIKeyNKDOYDAGOKRDPJ-LBYUQGKWSA-N
XLogP1.35
TPSA278.27 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979366) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(N(C)C)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is NKDOYDAGOKRDPJ-LBYUQGKWSA-N. The full InChI is InChI=1S/C25H30N18O4/c1-11-16(33-35-20-13(15(45)10-44)8-28-40(20)5)18(26)42(37-11)24-30-23(39(3)4)31-25(32-24)43-19(27)17(12(2)38-43)34-36-21-14(22(46)47-7)9-29-41(21)6/h8-9,44H,10,26-27H2,1-7H3/b35-33+,36-34+.
What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 646.64 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).