3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

C25H23F3N4O7 — CID 155487874

IUPAC3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2cc3ccccc3oc2=O)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H22N4O5.C2HF3O2/c1-30-18-8-4-9-19(31-11-5-10-24)21(18)16-13-20(27-26-16)25-22(28)15-12-14-6-2-3-7-17(14)32-23(15)29;3-2(4,5)1(6)7/h2-4,6-9,12-13H,5,10-11,24H2,1H3,(H2,25,26,27,28);(H,6,7)
InChIKeyRZVRXTILJMGJEO-UHFFFAOYSA-N
MW548.47 g/mol
LogP1.75
Rot. Bonds8

About 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (PubChem CID 155487874) has the molecular formula C25H23F3N4O7 and a molecular weight of 548.47 g/mol. Its IUPAC name is 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
PubChem CID155487874
Molecular FormulaC25H23F3N4O7
Molecular Weight548.47 g/mol
Exact Mass548.15
IUPAC Name3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2cc3ccccc3oc2=O)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H22N4O5.C2HF3O2/c1-30-18-8-4-9-19(31-11-5-10-24)21(18)16-13-20(27-26-16)25-22(28)15-12-14-6-2-3-7-17(14)32-23(15)29;3-2(4,5)1(6)7/h2-4,6-9,12-13H,5,10-11,24H2,1H3,(H2,25,26,27,28);(H,6,7)
InChIKeyRZVRXTILJMGJEO-UHFFFAOYSA-N
XLogP1.75
TPSA174.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (CID 155487874) is 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is COc1cccc(OCCC[NH3+])c1-c1cc(NC(=O)c2cc3ccccc3oc2=O)n[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is RZVRXTILJMGJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5.C2HF3O2/c1-30-18-8-4-9-19(31-11-5-10-24)21(18)16-13-20(27-26-16)25-22(28)15-12-14-6-2-3-7-17(14)32-23(15)29;3-2(4,5)1(6)7/h2-4,6-9,12-13H,5,10-11,24H2,1H3,(H2,25,26,27,28);(H,6,7).
What are the key properties of 3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
3-[3-methoxy-2-[3-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 548.47 g/mol, XLogP of 1.75, 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-[(2-oxochromene-3-carbonyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155487874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).