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

C20H28F6N9O2+ — CID 137284755

IUPACN-[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
SMILESCCCCn1ncc(/N=N/c2n(CCCNC(=O)C(F)(F)F)cc[n+]2CCCNC(=O)C(F)(F)F)c1N
InChIInChI=1S/C20H27F6N9O2/c1-2-3-10-35-15(27)14(13-30-35)31-32-18-33(8-4-6-28-16(36)19(21,22)23)11-12-34(18)9-5-7-29-17(37)20(24,25)26/h11-13,27H,2-10H2,1H3,(H2,28,29,36,37)/p+1
InChIKeyAEYIVMXLFNRKKW-UHFFFAOYSA-O
MW540.49 g/mol
LogP2.91
Rot. Bonds13

About 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

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 (PubChem CID 137284755) has the molecular formula C20H28F6N9O2+ and a molecular weight of 540.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID137284755
Molecular FormulaC20H28F6N9O2+
Molecular Weight540.49 g/mol
Exact Mass540.23
IUPAC NameN-[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
SMILESCCCCn1ncc(/N=N/c2n(CCCNC(=O)C(F)(F)F)cc[n+]2CCCNC(=O)C(F)(F)F)c1N
InChIInChI=1S/C20H27F6N9O2/c1-2-3-10-35-15(27)14(13-30-35)31-32-18-33(8-4-6-28-16(36)19(21,22)23)11-12-34(18)9-5-7-29-17(37)20(24,25)26/h11-13,27H,2-10H2,1H3,(H2,28,29,36,37)/p+1
InChIKeyAEYIVMXLFNRKKW-UHFFFAOYSA-O
XLogP2.91
TPSA135.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate
CID 158591249
1-(3-aminopropyl)-4-[[1-(3-aminopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]pyrazol-5-amine
CID 140852027
4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid
CID 137284712
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
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
2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide
CID 134327533
N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)
CID 158368004
1-butyl-4-nitrosopyrazol-5-amine;hydrochloride
CID 121225750
6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide
CID 159308446
[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
4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
CID 175900985
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1ncc(/N=N/c2n(CCCNC(=O)C(F)(F)F)cc[n+]2CCCNC(=O)C(F)(F)F)c1N.
What is the InChIKey of 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?
The InChIKey is AEYIVMXLFNRKKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27F6N9O2/c1-2-3-10-35-15(27)14(13-30-35)31-32-18-33(8-4-6-28-16(36)19(21,22)23)11-12-34(18)9-5-7-29-17(37)20(24,25)26/h11-13,27H,2-10H2,1H3,(H2,28,29,36,37)/p+1.
What are the key properties of 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?
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 has a molecular weight of 540.49 g/mol, XLogP of 2.91, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137284755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).