methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C27H30N16O4 — CID 135979242

IUPACmethyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cnc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)cn2)c(N)c1/N=N/c1c(C(=O)C=O)cnn1C
InChIInChI=1S/C27H30N16O4/c1-6-7-8-17-22(35-36-25-15(18(45)13-44)9-32-40(25)3)24(29)43(39-17)20-12-30-19(11-31-20)42-23(28)21(14(2)38-42)34-37-26-16(27(46)47-5)10-33-41(26)4/h9-13H,6-8,28-29H2,1-5H3/b36-35+,37-34+
InChIKeyKAIKMVSOUMZKIV-IALZAULJSA-N
MW642.65 g/mol
LogP3.13
Rot. Bonds12

About methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979242) has the molecular formula C27H30N16O4 and a molecular weight of 642.65 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979242
Molecular FormulaC27H30N16O4
Molecular Weight642.65 g/mol
Exact Mass642.26
IUPAC Namemethyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cnc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)cn2)c(N)c1/N=N/c1c(C(=O)C=O)cnn1C
InChIInChI=1S/C27H30N16O4/c1-6-7-8-17-22(35-36-25-15(18(45)13-44)9-32-40(25)3)24(29)43(39-17)20-12-30-19(11-31-20)42-23(28)21(14(2)38-42)34-37-26-16(27(46)47-5)10-33-41(26)4/h9-13H,6-8,28-29H2,1-5H3/b36-35+,37-34+
InChIKeyKAIKMVSOUMZKIV-IALZAULJSA-N
XLogP3.13
TPSA258.98 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-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-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979242) is methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CCCCc1nn(-c2cnc(-n3nc(C)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)cn2)c(N)c1/N=N/c1c(C(=O)C=O)cnn1C.
What is the InChIKey of methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is KAIKMVSOUMZKIV-IALZAULJSA-N. The full InChI is InChI=1S/C27H30N16O4/c1-6-7-8-17-22(35-36-25-15(18(45)13-44)9-32-40(25)3)24(29)43(39-17)20-12-30-19(11-31-20)42-23(28)21(14(2)38-42)34-37-26-16(27(46)47-5)10-33-41(26)4/h9-13H,6-8,28-29H2,1-5H3/b36-35+,37-34+.
What are the key properties of methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 642.65 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[5-[5-amino-3-butyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).