tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate

C23H39N8O3+ — CID 158591249

IUPACtert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate
SMILESCCC[n+]1ccn(CCCNC(C)=O)c1/N=N/c1cnn(CCCCC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C23H38N8O3/c1-6-12-29-15-16-30(13-9-11-25-18(2)32)22(29)28-27-19-17-26-31(21(19)24)14-8-7-10-20(33)34-23(3,4)5/h15-17,24H,6-14H2,1-5H3,(H,25,32)/p+1
InChIKeyOPHFSQZIPNLMJF-UHFFFAOYSA-O
MW475.62 g/mol
LogP3.42
Rot. Bonds13

About tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate

tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate (PubChem CID 158591249) has the molecular formula C23H39N8O3+ and a molecular weight of 475.62 g/mol. Its IUPAC name is tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate
PubChem CID158591249
Molecular FormulaC23H39N8O3+
Molecular Weight475.62 g/mol
Exact Mass475.31
IUPAC Nametert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate
SMILESCCC[n+]1ccn(CCCNC(C)=O)c1/N=N/c1cnn(CCCCC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C23H38N8O3/c1-6-12-29-15-16-30(13-9-11-25-18(2)32)22(29)28-27-19-17-26-31(21(19)24)14-8-7-10-20(33)34-23(3,4)5/h15-17,24H,6-14H2,1-5H3,(H,25,32)/p+1
InChIKeyOPHFSQZIPNLMJF-UHFFFAOYSA-O
XLogP3.42
TPSA132.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(5-amino-1-butylpyrazol-4-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
CID 137284755
4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid
CID 137284712
3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)
CID 140852025
N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
CID 122549869
1-butyl-4-nitrosopyrazol-5-amine;hydrochloride
CID 121225750
tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate
CID 166705249
[1,3-bis(3-chloropropyl)imidazol-1-ium-2-yl]-(4-hexyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)diazene
CID 137315374
tert-butyl 3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]propanoate
CID 114394122
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate
CID 177225136
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate?
The IUPAC name of tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate (CID 158591249) is tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate.
What is the SMILES notation for tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate?
The canonical SMILES for tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate is CCC[n+]1ccn(CCCNC(C)=O)c1/N=N/c1cnn(CCCCC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate?
The InChIKey is OPHFSQZIPNLMJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H38N8O3/c1-6-12-29-15-16-30(13-9-11-25-18(2)32)22(29)28-27-19-17-26-31(21(19)24)14-8-7-10-20(33)34-23(3,4)5/h15-17,24H,6-14H2,1-5H3,(H,25,32)/p+1.
What are the key properties of tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate?
tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate has a molecular weight of 475.62 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate is sourced from PubChem (CID 158591249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).