3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C23H19F3N6O — CID 25120170

IUPAC3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(-c3ccccc3C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)16-5-2-1-4-15(16)14-6-7-19-18(12-14)30-21(27-9-3-11-33)22-28-13-20(32(19)22)17-8-10-29-31-17/h1-2,4-8,10,12-13,33H,3,9,11H2,(H,27,30)(H,29,31)
InChIKeyJNNQDQDBDATCRE-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.75
Rot. Bonds6

About 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25120170) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25120170
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(-c3ccccc3C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)16-5-2-1-4-15(16)14-6-7-19-18(12-14)30-21(27-9-3-11-33)22-28-13-20(32(19)22)17-8-10-29-31-17/h1-2,4-8,10,12-13,33H,3,9,11H2,(H,27,30)(H,29,31)
InChIKeyJNNQDQDBDATCRE-UHFFFAOYSA-N
XLogP4.75
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25120170) is 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(-c3ccccc3C(F)(F)F)ccc2n2c(-c3ccn[nH]3)cnc12.
What is the InChIKey of 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is JNNQDQDBDATCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c24-23(25,26)16-5-2-1-4-15(16)14-6-7-19-18(12-14)30-21(27-9-3-11-33)22-28-13-20(32(19)22)17-8-10-29-31-17/h1-2,4-8,10,12-13,33H,3,9,11H2,(H,27,30)(H,29,31).
What are the key properties of 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 452.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25120170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).