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

C34H30N16O4 — CID 135979372

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C34H30N16O4/c1-47-32(21(15-39-47)23(52)17-51)43-41-28-26(19-10-6-4-7-11-19)45-49(30(28)35)24-14-25(38-18-37-24)50-31(36)29(27(46-50)20-12-8-5-9-13-20)42-44-33-22(34(53)54-3)16-40-48(33)2/h4-16,18,51H,17,35-36H2,1-3H3/b43-41+,44-42+
InChIKeyDRUCJTIEINFUDT-CHQNLTHESA-N
MW726.72 g/mol
LogP4.61
Rot. Bonds11

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

methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979372) has the molecular formula C34H30N16O4 and a molecular weight of 726.72 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979372
Molecular FormulaC34H30N16O4
Molecular Weight726.72 g/mol
Exact Mass726.26
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C34H30N16O4/c1-47-32(21(15-39-47)23(52)17-51)43-41-28-26(19-10-6-4-7-11-19)45-49(30(28)35)24-14-25(38-18-37-24)50-31(36)29(27(46-50)20-12-8-5-9-13-20)42-44-33-22(34(53)54-3)16-40-48(33)2/h4-16,18,51H,17,35-36H2,1-3H3/b43-41+,44-42+
InChIKeyDRUCJTIEINFUDT-CHQNLTHESA-N
XLogP4.61
TPSA262.14 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.72
LogP ≤ 54.61
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-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-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-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979372) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is DRUCJTIEINFUDT-CHQNLTHESA-N. The full InChI is InChI=1S/C34H30N16O4/c1-47-32(21(15-39-47)23(52)17-51)43-41-28-26(19-10-6-4-7-11-19)45-49(30(28)35)24-14-25(38-18-37-24)50-31(36)29(27(46-50)20-12-8-5-9-13-20)42-44-33-22(34(53)54-3)16-40-48(33)2/h4-16,18,51H,17,35-36H2,1-3H3/b43-41+,44-42+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 726.72 g/mol, XLogP of 4.61, 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-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).