3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

C20H21F3N6O5 — CID 155487861

IUPAC3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2cnccn2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H20N6O3.C2HF3O2/c1-26-14-4-2-5-15(27-9-3-6-19)17(14)12-10-16(24-23-12)22-18(25)13-11-20-7-8-21-13;3-2(4,5)1(6)7/h2,4-5,7-8,10-11H,3,6,9,19H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyACTGDMCNZNYRFF-UHFFFAOYSA-N
MW482.42 g/mol
LogP0.44
Rot. Bonds8

About 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (PubChem CID 155487861) has the molecular formula C20H21F3N6O5 and a molecular weight of 482.42 g/mol. Its IUPAC name is 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
PubChem CID155487861
Molecular FormulaC20H21F3N6O5
Molecular Weight482.42 g/mol
Exact Mass482.15
IUPAC Name3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2cnccn2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H20N6O3.C2HF3O2/c1-26-14-4-2-5-15(27-9-3-6-19)17(14)12-10-16(24-23-12)22-18(25)13-11-20-7-8-21-13;3-2(4,5)1(6)7/h2,4-5,7-8,10-11H,3,6,9,19H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyACTGDMCNZNYRFF-UHFFFAOYSA-N
XLogP0.44
TPSA169.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (CID 155487861) is 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is COc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2cnccn2)n[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is ACTGDMCNZNYRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3.C2HF3O2/c1-26-14-4-2-5-15(27-9-3-6-19)17(14)12-10-16(24-23-12)22-18(25)13-11-20-7-8-21-13;3-2(4,5)1(6)7/h2,4-5,7-8,10-11H,3,6,9,19H2,1H3,(H2,22,23,24,25);(H,6,7).
What are the key properties of 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 482.42 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-[3-(pyrazine-2-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155487861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).