methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate

C36H34N16O4 — CID 135979357

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(-c5ccccc5)nn4C)c3N)ncn2)c1N
InChIInChI=1S/C36H34N16O4/c1-19-28(41-43-34-26(23(54)17-53)30(47-49(34)3)21-12-8-6-9-13-21)32(37)51(45-19)24-16-25(40-18-39-24)52-33(38)29(20(2)46-52)42-44-35-27(36(55)56-5)31(48-50(35)4)22-14-10-7-11-15-22/h6-16,18,53H,17,37-38H2,1-5H3/b43-41+,44-42+
InChIKeyUSVSKLPHJRAXRM-CHQNLTHESA-N
MW754.78 g/mol
LogP5.22
Rot. Bonds11

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate (PubChem CID 135979357) has the molecular formula C36H34N16O4 and a molecular weight of 754.78 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
PubChem CID135979357
Molecular FormulaC36H34N16O4
Molecular Weight754.78 g/mol
Exact Mass754.29
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(-c5ccccc5)nn4C)c3N)ncn2)c1N
InChIInChI=1S/C36H34N16O4/c1-19-28(41-43-34-26(23(54)17-53)30(47-49(34)3)21-12-8-6-9-13-21)32(37)51(45-19)24-16-25(40-18-39-24)52-33(38)29(20(2)46-52)42-44-35-27(36(55)56-5)31(48-50(35)4)22-14-10-7-11-15-22/h6-16,18,53H,17,37-38H2,1-5H3/b43-41+,44-42+
InChIKeyUSVSKLPHJRAXRM-CHQNLTHESA-N
XLogP5.22
TPSA262.14 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate (CID 135979357) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(-c5ccccc5)nn4C)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is USVSKLPHJRAXRM-CHQNLTHESA-N. The full InChI is InChI=1S/C36H34N16O4/c1-19-28(41-43-34-26(23(54)17-53)30(47-49(34)3)21-12-8-6-9-13-21)32(37)51(45-19)24-16-25(40-18-39-24)52-33(38)29(20(2)46-52)42-44-35-27(36(55)56-5)31(48-50(35)4)22-14-10-7-11-15-22/h6-16,18,53H,17,37-38H2,1-5H3/b43-41+,44-42+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 754.78 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methyl-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135979357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).