ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C25H28N16O3 — CID 135979377

IUPACethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C25H28N16O3/c1-7-44-25(43)16-10-31-39(6)24(16)35-33-20-13(3)37-41(22(20)27)18-8-17(28-11-29-18)40-21(26)19(12(2)36-40)32-34-23-15(14(4)42)9-30-38(23)5/h8-11H,7,26-27H2,1-6H3/b34-32+,35-33+
InChIKeyRBIUKWVHMPASNF-XUXOKTBYSA-N
MW600.61 g/mol
LogP3.31
Rot. Bonds9

About ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979377) has the molecular formula C25H28N16O3 and a molecular weight of 600.61 g/mol. Its IUPAC name is ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979377
Molecular FormulaC25H28N16O3
Molecular Weight600.61 g/mol
Exact Mass600.25
IUPAC Nameethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C25H28N16O3/c1-7-44-25(43)16-10-31-39(6)24(16)35-33-20-13(3)37-41(22(20)27)18-8-17(28-11-29-18)40-21(26)19(12(2)36-40)32-34-23-15(14(4)42)9-30-38(23)5/h8-11H,7,26-27H2,1-6H3/b34-32+,35-33+
InChIKeyRBIUKWVHMPASNF-XUXOKTBYSA-N
XLogP3.31
TPSA241.91 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979377) is ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)ncn2)c1N.
What is the InChIKey of ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is RBIUKWVHMPASNF-XUXOKTBYSA-N. The full InChI is InChI=1S/C25H28N16O3/c1-7-44-25(43)16-10-31-39(6)24(16)35-33-20-13(3)37-41(22(20)27)18-8-17(28-11-29-18)40-21(26)19(12(2)36-40)32-34-23-15(14(4)42)9-30-38(23)5/h8-11H,7,26-27H2,1-6H3/b34-32+,35-33+.
What are the key properties of ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 600.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-[6-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]pyrimidin-4-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).