methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C27H30N14O5 — CID 135979245

IUPACmethyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCNc1c(/N=N/c2c(C(=O)OC)cnn2C)c(C)nn1-c1nc(O)cc(-n2nc(C)c(/N=N/C3=C(C(=O)CO)C=CC3C)c2N)n1
InChIInChI=1S/C27H30N14O5/c1-12-7-8-15(17(43)11-42)20(12)33-34-21-13(2)37-40(23(21)28)18-9-19(44)32-27(31-18)41-25(29-4)22(14(3)38-41)35-36-24-16(26(45)46-6)10-30-39(24)5/h7-10,12,29,42H,11,28H2,1-6H3,(H,31,32,44)/b34-33+,36-35+
InChIKeySWDCBMJJZOWHTN-WXBFSDFVSA-N
MW630.63 g/mol
LogP2.83
Rot. Bonds10

About methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979245) has the molecular formula C27H30N14O5 and a molecular weight of 630.63 g/mol. Its IUPAC name is methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979245
Molecular FormulaC27H30N14O5
Molecular Weight630.63 g/mol
Exact Mass630.25
IUPAC Namemethyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCNc1c(/N=N/c2c(C(=O)OC)cnn2C)c(C)nn1-c1nc(O)cc(-n2nc(C)c(/N=N/C3=C(C(=O)CO)C=CC3C)c2N)n1
InChIInChI=1S/C27H30N14O5/c1-12-7-8-15(17(43)11-42)20(12)33-34-21-13(2)37-40(23(21)28)18-9-19(44)32-27(31-18)41-25(29-4)22(14(3)38-41)35-36-24-16(26(45)46-6)10-30-39(24)5/h7-10,12,29,42H,11,28H2,1-6H3,(H,31,32,44)/b34-33+,36-35+
InChIKeySWDCBMJJZOWHTN-WXBFSDFVSA-N
XLogP2.83
TPSA250.56 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979245) is methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CNc1c(/N=N/c2c(C(=O)OC)cnn2C)c(C)nn1-c1nc(O)cc(-n2nc(C)c(/N=N/C3=C(C(=O)CO)C=CC3C)c2N)n1.
What is the InChIKey of methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is SWDCBMJJZOWHTN-WXBFSDFVSA-N. The full InChI is InChI=1S/C27H30N14O5/c1-12-7-8-15(17(43)11-42)20(12)33-34-21-13(2)37-40(23(21)28)18-9-19(44)32-27(31-18)41-25(29-4)22(14(3)38-41)35-36-24-16(26(45)46-6)10-30-39(24)5/h7-10,12,29,42H,11,28H2,1-6H3,(H,31,32,44)/b34-33+,36-35+.
What are the key properties of methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 630.63 g/mol, XLogP of 2.83, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[4-[5-amino-4-[[2-(2-hydroxyacetyl)-5-methylcyclopenta-1,3-dien-1-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxypyrimidin-2-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).