methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

C42H40N18O4S2 — CID 136506178

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 136506178) has the molecular formula C42H40N18O4S2 and a molecular weight of 925.04 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
• PubChem CID: 136506178
• Molecular Formula: C42H40N18O4S2
• Molecular Weight: 925.04 g/mol
• Exact Mass: 924.29
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
• SMILES: CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4nc5ccccc5s4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1nc2ccccc2s1
• InChI: InChI=1S/C42H40N18O4S2/c1-5-7-13-27-33(51-53-37-23(39(61)63-3)20-47-59(37)41-49-25-15-9-11-17-29(25)65-41)35(43)57(55-27)31-19-32(46-22-45-31)58-36(44)34(28(56-58)14-8-6-2)52-54-38-24(40(62)64-4)21-48-60(38)42-50-26-16-10-12-18-30(26)66-42/h9-12,15-22H,5-8,13-14,43-44H2,1-4H3/b53-51+,54-52+
• InChIKey: GCINUSSLCLLSMO-NQOGYPPHSA-N
• XLogP: 8.69
• TPSA: 276.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.04
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (CID 136506178) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4nc5ccccc5s4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1nc2ccccc2s1.

What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

The InChIKey is GCINUSSLCLLSMO-NQOGYPPHSA-N. The full InChI is InChI=1S/C42H40N18O4S2/c1-5-7-13-27-33(51-53-37-23(39(61)63-3)20-47-59(37)41-49-25-15-9-11-17-29(25)65-41)35(43)57(55-27)31-19-32(46-22-45-31)58-36(44)34(28(56-58)14-8-6-2)52-54-38-24(40(62)64-4)21-48-60(38)42-50-26-16-10-12-18-30(26)66-42/h9-12,15-22H,5-8,13-14,43-44H2,1-4H3/b53-51+,54-52+.

What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 925.04 g/mol, XLogP of 8.69, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-butylpyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 136506178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).