methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C31H40N16O4 — CID 90902035

About methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 90902035) has the molecular formula C31H40N16O4 and a molecular weight of 700.77 g/mol. Its IUPAC name is methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 90902035
• Molecular Formula: C31H40N16O4
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.34
• IUPAC Name: methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• SMILES: CCCc1nn(-c2cc(-n3nc(CC)c(/N=N/c4c(C(=O)OC)cnn4C)c3N(C)C)ncn2)c(N(C)C)c1/N=N/c1c(C(=O)OC)cnn1C
• InChI: InChI=1S/C31H40N16O4/c1-11-13-21-25(37-39-27-19(31(49)51-10)16-35-45(27)8)29(43(5)6)47(41-21)23-14-22(32-17-33-23)46-28(42(3)4)24(20(12-2)40-46)36-38-26-18(30(48)50-9)15-34-44(26)7/h14-17H,11-13H2,1-10H3/b38-36+,39-37+
• InChIKey: QYZSJJJLFWRPBP-NFSGFYSESA-N
• XLogP: 4.37
• TPSA: 205.58 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 90902035) is methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CCCc1nn(-c2cc(-n3nc(CC)c(/N=N/c4c(C(=O)OC)cnn4C)c3N(C)C)ncn2)c(N(C)C)c1/N=N/c1c(C(=O)OC)cnn1C.

What is the InChIKey of methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The InChIKey is QYZSJJJLFWRPBP-NFSGFYSESA-N. The full InChI is InChI=1S/C31H40N16O4/c1-11-13-21-25(37-39-27-19(31(49)51-10)16-35-45(27)8)29(43(5)6)47(41-21)23-14-22(32-17-33-23)46-28(42(3)4)24(20(12-2)40-46)36-38-26-18(30(48)50-9)15-34-44(26)7/h14-17H,11-13H2,1-10H3/b38-36+,39-37+.

What are the key properties of methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 700.77 g/mol, XLogP of 4.37, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-propylpyrazol-1-yl]pyrimidin-4-yl]-3-ethylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 90902035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).