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

C42H46N16O4 — CID 136506182

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)c(-c5ccccc5)nn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)c(-c2ccccc2)nn1C
InChIInChI=1S/C42H46N16O4/c1-7-9-21-27-35(47-49-39-31(41(59)61-5)33(53-55(39)3)25-17-13-11-14-18-25)37(43)57(51-27)29-23-30(46-24-45-29)58-38(44)36(28(52-58)22-10-8-2)48-50-40-32(42(60)62-6)34(54-56(40)4)26-19-15-12-16-20-26/h11-20,23-24H,7-10,21-22,43-44H2,1-6H3/b49-47+,50-48+
InChIKeyHRHWXQQWCLJTFY-RYZURTRPSA-N
MW838.94 g/mol
LogP7.90
Rot. Bonds16

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

methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate (PubChem CID 136506182) has the molecular formula C42H46N16O4 and a molecular weight of 838.94 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
PubChem CID136506182
Molecular FormulaC42H46N16O4
Molecular Weight838.94 g/mol
Exact Mass838.39
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)c(-c5ccccc5)nn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)c(-c2ccccc2)nn1C
InChIInChI=1S/C42H46N16O4/c1-7-9-21-27-35(47-49-39-31(41(59)61-5)33(53-55(39)3)25-17-13-11-14-18-25)37(43)57(51-27)29-23-30(46-24-45-29)58-38(44)36(28(52-58)22-10-8-2)48-50-40-32(42(60)62-6)34(54-56(40)4)26-19-15-12-16-20-26/h11-20,23-24H,7-10,21-22,43-44H2,1-6H3/b49-47+,50-48+
InChIKeyHRHWXQQWCLJTFY-RYZURTRPSA-N
XLogP7.90
TPSA251.14 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.94
LogP ≤ 57.90
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-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-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-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate (CID 136506182) is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate is CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)c(-c5ccccc5)nn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)c(-c2ccccc2)nn1C.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is HRHWXQQWCLJTFY-RYZURTRPSA-N. The full InChI is InChI=1S/C42H46N16O4/c1-7-9-21-27-35(47-49-39-31(41(59)61-5)33(53-55(39)3)25-17-13-11-14-18-25)37(43)57(51-27)29-23-30(46-24-45-29)58-38(44)36(28(52-58)22-10-8-2)48-50-40-32(42(60)62-6)34(54-56(40)4)26-19-15-12-16-20-26/h11-20,23-24H,7-10,21-22,43-44H2,1-6H3/b49-47+,50-48+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 838.94 g/mol, XLogP of 7.90, 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-methyl-3-phenylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 136506182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).