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

C34H30N16O4 — CID 137001314

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)ncn2)c1N
InChIInChI=1S/C34H30N16O4/c1-19-27(41-43-31-23(33(51)53-3)16-39-47(31)21-11-7-5-8-12-21)29(35)49(45-19)25-15-26(38-18-37-25)50-30(36)28(20(2)46-50)42-44-32-24(34(52)54-4)17-40-48(32)22-13-9-6-10-14-22/h5-18H,35-36H2,1-4H3/b43-41+,44-42+
InChIKeyWATUTKUVNUXOGV-CHQNLTHESA-N
MW726.72 g/mol
LogP5.40
Rot. Bonds10

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

methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 137001314) 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-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
PubChem CID137001314
Molecular FormulaC34H30N16O4
Molecular Weight726.72 g/mol
Exact Mass726.26
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)ncn2)c1N
InChIInChI=1S/C34H30N16O4/c1-19-27(41-43-31-23(33(51)53-3)16-39-47(31)21-11-7-5-8-12-21)29(35)49(45-19)25-15-26(38-18-37-25)50-30(36)28(20(2)46-50)42-44-32-24(34(52)54-4)17-40-48(32)22-13-9-6-10-14-22/h5-18H,35-36H2,1-4H3/b43-41+,44-42+
InChIKeyWATUTKUVNUXOGV-CHQNLTHESA-N
XLogP5.40
TPSA251.14 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.72
LogP ≤ 55.40
H-Bond Donors ≤ 52
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-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-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-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (CID 137001314) is methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is WATUTKUVNUXOGV-CHQNLTHESA-N. The full InChI is InChI=1S/C34H30N16O4/c1-19-27(41-43-31-23(33(51)53-3)16-39-47(31)21-11-7-5-8-12-21)29(35)49(45-19)25-15-26(38-18-37-25)50-30(36)28(20(2)46-50)42-44-32-24(34(52)54-4)17-40-48(32)22-13-9-6-10-14-22/h5-18H,35-36H2,1-4H3/b43-41+,44-42+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 726.72 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 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-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 137001314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).