3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid

C18H15F3N6O3 — CID 25120531

IUPAC3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C18H15F3N6O3/c19-18(20,21)9-2-3-13-10(6-9)24-15(22-4-1-5-28)16-23-8-14(27(13)16)11-7-12(17(29)30)26-25-11/h2-3,6-8,28H,1,4-5H2,(H,22,24)(H,25,26)(H,29,30)
InChIKeyMFUFCEVABBVGFL-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.78
Rot. Bonds6

About 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid

3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 25120531) has the molecular formula C18H15F3N6O3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID25120531
Molecular FormulaC18H15F3N6O3
Molecular Weight420.35 g/mol
Exact Mass420.12
IUPAC Name3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C18H15F3N6O3/c19-18(20,21)9-2-3-13-10(6-9)24-15(22-4-1-5-28)16-23-8-14(27(13)16)11-7-12(17(29)30)26-25-11/h2-3,6-8,28H,1,4-5H2,(H,22,24)(H,25,26)(H,29,30)
InChIKeyMFUFCEVABBVGFL-UHFFFAOYSA-N
XLogP2.78
TPSA128.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.78
H-Bond Donors ≤ 54
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-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid (CID 25120531) is 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.
What is the InChIKey of 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MFUFCEVABBVGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3/c19-18(20,21)9-2-3-13-10(6-9)24-15(22-4-1-5-28)16-23-8-14(27(13)16)11-7-12(17(29)30)26-25-11/h2-3,6-8,28H,1,4-5H2,(H,22,24)(H,25,26)(H,29,30).
What are the key properties of 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid?
3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 420.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 25120531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).