4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid

C15H25F3N9O2+ — CID 137284712

IUPAC4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCn1ncc(/N=N/c2n(CCCN)cc[n+]2CCCN)c1N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N9.C2HF3O2/c1-20-12(16)11(10-17-20)18-19-13-21(6-2-4-14)8-9-22(13)7-3-5-15;3-2(4,5)1(6)7/h8-10,16H,2-7,14-15H2,1H3;(H,6,7)/p+1
InChIKeyRITLARYKXJQTTO-UHFFFAOYSA-O
MW420.42 g/mol
LogP0.84
Rot. Bonds8

About 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid

4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 137284712) has the molecular formula C15H25F3N9O2+ and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID137284712
Molecular FormulaC15H25F3N9O2+
Molecular Weight420.42 g/mol
Exact Mass420.21
IUPAC Name4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCn1ncc(/N=N/c2n(CCCN)cc[n+]2CCCN)c1N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N9.C2HF3O2/c1-20-12(16)11(10-17-20)18-19-13-21(6-2-4-14)8-9-22(13)7-3-5-15;3-2(4,5)1(6)7/h8-10,16H,2-7,14-15H2,1H3;(H,6,7)/p+1
InChIKeyRITLARYKXJQTTO-UHFFFAOYSA-O
XLogP0.84
TPSA166.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid (CID 137284712) is 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid is Cn1ncc(/N=N/c2n(CCCN)cc[n+]2CCCN)c1N.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RITLARYKXJQTTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N9.C2HF3O2/c1-20-12(16)11(10-17-20)18-19-13-21(6-2-4-14)8-9-22(13)7-3-5-15;3-2(4,5)1(6)7/h8-10,16H,2-7,14-15H2,1H3;(H,6,7)/p+1.
What are the key properties of 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid?
4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 420.42 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]diazenyl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137284712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).