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

C40H42N16O4 — CID 136621591

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1ccccc1
InChIInChI=1S/C40H42N16O4/c1-5-7-19-29-33(47-49-37-27(39(57)59-3)22-45-53(37)25-15-11-9-12-16-25)35(41)55(51-29)31-21-32(44-24-43-31)56-36(42)34(30(52-56)20-8-6-2)48-50-38-28(40(58)60-4)23-46-54(38)26-17-13-10-14-18-26/h9-18,21-24H,5-8,19-20,41-42H2,1-4H3/b49-47+,50-48+
InChIKeyIKTXXOLMVQLSAK-RYZURTRPSA-N
MW810.88 g/mol
LogP7.47
Rot. Bonds16

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

methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 136621591) has the molecular formula C40H42N16O4 and a molecular weight of 810.88 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
PubChem CID136621591
Molecular FormulaC40H42N16O4
Molecular Weight810.88 g/mol
Exact Mass810.36
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1ccccc1
InChIInChI=1S/C40H42N16O4/c1-5-7-19-29-33(47-49-37-27(39(57)59-3)22-45-53(37)25-15-11-9-12-16-25)35(41)55(51-29)31-21-32(44-24-43-31)56-36(42)34(30(52-56)20-8-6-2)48-50-38-28(40(58)60-4)23-46-54(38)26-17-13-10-14-18-26/h9-18,21-24H,5-8,19-20,41-42H2,1-4H3/b49-47+,50-48+
InChIKeyIKTXXOLMVQLSAK-RYZURTRPSA-N
XLogP7.47
TPSA251.14 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.88
LogP ≤ 57.47
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-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-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-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (CID 136621591) is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1ccccc1.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is IKTXXOLMVQLSAK-RYZURTRPSA-N. The full InChI is InChI=1S/C40H42N16O4/c1-5-7-19-29-33(47-49-37-27(39(57)59-3)22-45-53(37)25-15-11-9-12-16-25)35(41)55(51-29)31-21-32(44-24-43-31)56-36(42)34(30(52-56)20-8-6-2)48-50-38-28(40(58)60-4)23-46-54(38)26-17-13-10-14-18-26/h9-18,21-24H,5-8,19-20,41-42H2,1-4H3/b49-47+,50-48+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 810.88 g/mol, XLogP of 7.47, 16 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-3-butyl-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 136621591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).