methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C30H45N17O5 — CID 136622061

IUPACmethyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCCCc1nn(C2NC(OC)NC(n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)N2)c(N)c1/N=N/c1c(C(=O)OC)cnn1C
InChIInChI=1S/C30H45N17O5/c1-8-10-12-18-20(38-40-24-16(26(48)50-5)14-33-44(24)3)22(31)46(42-18)28-35-29(37-30(36-28)52-7)47-23(32)21(19(43-47)13-11-9-2)39-41-25-17(27(49)51-6)15-34-45(25)4/h14-15,28-30,35-37H,8-13,31-32H2,1-7H3/b40-38+,41-39+
InChIKeyKGHYUVUPRZITOZ-QYGUTFKISA-N
MW723.80 g/mol
LogP3.12
Rot. Bonds15

About methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 136622061) has the molecular formula C30H45N17O5 and a molecular weight of 723.80 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID136622061
Molecular FormulaC30H45N17O5
Molecular Weight723.80 g/mol
Exact Mass723.38
IUPAC Namemethyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCCCc1nn(C2NC(OC)NC(n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)N2)c(N)c1/N=N/c1c(C(=O)OC)cnn1C
InChIInChI=1S/C30H45N17O5/c1-8-10-12-18-20(38-40-24-16(26(48)50-5)14-33-44(24)3)22(31)46(42-18)28-35-29(37-30(36-28)52-7)47-23(32)21(19(43-47)13-11-9-2)39-41-25-17(27(49)51-6)15-34-45(25)4/h14-15,28-30,35-37H,8-13,31-32H2,1-7H3/b40-38+,41-39+
InChIKeyKGHYUVUPRZITOZ-QYGUTFKISA-N
XLogP3.12
TPSA270.68 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.80
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 136622061) is methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CCCCc1nn(C2NC(OC)NC(n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)N2)c(N)c1/N=N/c1c(C(=O)OC)cnn1C.
What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is KGHYUVUPRZITOZ-QYGUTFKISA-N. The full InChI is InChI=1S/C30H45N17O5/c1-8-10-12-18-20(38-40-24-16(26(48)50-5)14-33-44(24)3)22(31)46(42-18)28-35-29(37-30(36-28)52-7)47-23(32)21(19(43-47)13-11-9-2)39-41-25-17(27(49)51-6)15-34-45(25)4/h14-15,28-30,35-37H,8-13,31-32H2,1-7H3/b40-38+,41-39+.
What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 723.80 g/mol, XLogP of 3.12, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[4-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-6-methoxy-1,3,5-triazinan-2-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 136622061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).