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

C38H30N18O4S2 — CID 136623356

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 136623356) has the molecular formula C38H30N18O4S2 and a molecular weight of 866.91 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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
• PubChem CID: 136623356
• Molecular Formula: C38H30N18O4S2
• Molecular Weight: 866.91 g/mol
• Exact Mass: 866.21
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
• SMILES: C=C(C)c1nn(-c2cc(-n3nc(C)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/C38H30N18O4S2/c1-18(2)28-30(48-50-34-21(36(58)60-5)16-44-56(34)38-46-23-11-7-9-13-25(23)62-38)32(40)54(52-28)27-14-26(41-17-42-27)53-31(39)29(19(3)51-53)47-49-33-20(35(57)59-4)15-43-55(33)37-45-22-10-6-8-12-24(22)61-37/h6-17H,1,39-40H2,2-5H3/b49-47+,50-48+
• InChIKey: HKJCVXCJBPQWIU-RYZURTRPSA-N
• XLogP: 7.35
• TPSA: 276.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.91
LogP ≤ 5	7.35
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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (CID 136623356) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonylpyrazol-5-yl]diazenyl]-3-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is C=C(C)c1nn(-c2cc(-n3nc(C)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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

The InChIKey is HKJCVXCJBPQWIU-RYZURTRPSA-N. The full InChI is InChI=1S/C38H30N18O4S2/c1-18(2)28-30(48-50-34-21(36(58)60-5)16-44-56(34)38-46-23-11-7-9-13-25(23)62-38)32(40)54(52-28)27-14-26(41-17-42-27)53-31(39)29(19(3)51-53)47-49-33-20(35(57)59-4)15-43-55(33)37-45-22-10-6-8-12-24(22)61-37/h6-17H,1,39-40H2,2-5H3/b49-47+,50-48+.

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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 866.91 g/mol, XLogP of 7.35, 11 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-prop-1-en-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 136623356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).