3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

C21H22F3N5O5 — CID 155487887

IUPAC3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2ccncc2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H21N5O3.C2HF3O2/c1-26-15-4-2-5-16(27-11-3-8-20)18(15)14-12-17(24-23-14)22-19(25)13-6-9-21-10-7-13;3-2(4,5)1(6)7/h2,4-7,9-10,12H,3,8,11,20H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyUUDMVEGBQSLENI-UHFFFAOYSA-N
MW481.43 g/mol
LogP1.04
Rot. Bonds8

About 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (PubChem CID 155487887) has the molecular formula C21H22F3N5O5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
PubChem CID155487887
Molecular FormulaC21H22F3N5O5
Molecular Weight481.43 g/mol
Exact Mass481.16
IUPAC Name3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2ccncc2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H21N5O3.C2HF3O2/c1-26-15-4-2-5-16(27-11-3-8-20)18(15)14-12-17(24-23-14)22-19(25)13-6-9-21-10-7-13;3-2(4,5)1(6)7/h2,4-7,9-10,12H,3,8,11,20H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyUUDMVEGBQSLENI-UHFFFAOYSA-N
XLogP1.04
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (CID 155487887) is 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is COc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2ccncc2)n[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is UUDMVEGBQSLENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3.C2HF3O2/c1-26-15-4-2-5-16(27-11-3-8-20)18(15)14-12-17(24-23-14)22-19(25)13-6-9-21-10-7-13;3-2(4,5)1(6)7/h2,4-7,9-10,12H,3,8,11,20H2,1H3,(H2,22,23,24,25);(H,6,7).
What are the key properties of 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 481.43 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-[3-(pyridine-4-carbonylamino)-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155487887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).