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

C25H28N16O5 — CID 135979243

IUPACmethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/C=N/c1c(C)nn(-c2nc(OC)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N
InChIInChI=1S/C25H28N16O5/c1-11-17(28-9-15-13(22(44)45-5)7-29-38(15)3)19(26)40(36-11)23-31-24(33-25(32-23)46-6)41-20(27)18(12(2)37-41)34-35-21-14(16(43)10-42)8-30-39(21)4/h7-9,42H,10,26-27H2,1-6H3/b28-9+,35-34+
InChIKeyZCXWUVFRBHYCHP-GOLQHJOSSA-N
MW632.61 g/mol
LogP0.63
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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979243) has the molecular formula C25H28N16O5 and a molecular weight of 632.61 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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979243
Molecular FormulaC25H28N16O5
Molecular Weight632.61 g/mol
Exact Mass632.24
IUPAC Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/C=N/c1c(C)nn(-c2nc(OC)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N
InChIInChI=1S/C25H28N16O5/c1-11-17(28-9-15-13(22(44)45-5)7-29-38(15)3)19(26)40(36-11)23-31-24(33-25(32-23)46-6)41-20(27)18(12(2)37-41)34-35-21-14(16(43)10-42)8-30-39(21)4/h7-9,42H,10,26-27H2,1-6H3/b28-9+,35-34+
InChIKeyZCXWUVFRBHYCHP-GOLQHJOSSA-N
XLogP0.63
TPSA271.90 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate (CID 135979243) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/C=N/c1c(C)nn(-c2nc(OC)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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is ZCXWUVFRBHYCHP-GOLQHJOSSA-N. The full InChI is InChI=1S/C25H28N16O5/c1-11-17(28-9-15-13(22(44)45-5)7-29-38(15)3)19(26)40(36-11)23-31-24(33-25(32-23)46-6)41-20(27)18(12(2)37-41)34-35-21-14(16(43)10-42)8-30-39(21)4/h7-9,42H,10,26-27H2,1-6H3/b28-9+,35-34+.
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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 632.61 g/mol, XLogP of 0.63, 10 rotatable bonds, 3 hydrogen bond donors, and 21 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-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]iminomethyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).