ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C25H29N17O4 — CID 135979353

IUPACethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(OC)nc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)n2)c1N
InChIInChI=1S/C25H29N17O4/c1-8-46-22(44)15-10-29-40(6)21(15)36-34-17-12(3)38-42(19(17)27)24-30-23(31-25(32-24)45-7)41-18(26)16(11(2)37-41)33-35-20-14(13(4)43)9-28-39(20)5/h9-10H,8,26-27H2,1-7H3/b35-33+,36-34+
InChIKeyATMZIBWNIGCGLS-LBYUQGKWSA-N
MW631.62 g/mol
LogP2.71
Rot. Bonds10

About ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979353) has the molecular formula C25H29N17O4 and a molecular weight of 631.62 g/mol. Its IUPAC name is ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979353
Molecular FormulaC25H29N17O4
Molecular Weight631.62 g/mol
Exact Mass631.26
IUPAC Nameethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(OC)nc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)n2)c1N
InChIInChI=1S/C25H29N17O4/c1-8-46-22(44)15-10-29-40(6)21(15)36-34-17-12(3)38-42(19(17)27)24-30-23(31-25(32-24)45-7)41-18(26)16(11(2)37-41)33-35-20-14(13(4)43)9-28-39(20)5/h9-10H,8,26-27H2,1-7H3/b35-33+,36-34+
InChIKeyATMZIBWNIGCGLS-LBYUQGKWSA-N
XLogP2.71
TPSA264.03 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.62
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-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-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979353) is ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(OC)nc(-n3nc(C)c(/N=N/c4c(C(C)=O)cnn4C)c3N)n2)c1N.
What is the InChIKey of ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is ATMZIBWNIGCGLS-LBYUQGKWSA-N. The full InChI is InChI=1S/C25H29N17O4/c1-8-46-22(44)15-10-29-40(6)21(15)36-34-17-12(3)38-42(19(17)27)24-30-23(31-25(32-24)45-7)41-18(26)16(11(2)37-41)33-35-20-14(13(4)43)9-28-39(20)5/h9-10H,8,26-27H2,1-7H3/b35-33+,36-34+.
What are the key properties of ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 631.62 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-[4-[4-[(4-acetyl-1-methylpyrazol-5-yl)diazenyl]-5-amino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-amino-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).