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

C20H19F3N6O3 — CID 59333302

IUPACethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C20H19F3N6O3/c1-2-32-19(31)14-9-13(27-28-14)16-10-25-18-17(24-6-3-7-30)26-12-8-11(20(21,22)23)4-5-15(12)29(16)18/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28)
InChIKeyNUOZTNZFNVUFKW-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.26
Rot. Bonds7

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

ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate (PubChem CID 59333302) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate
PubChem CID59333302
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC Nameethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C20H19F3N6O3/c1-2-32-19(31)14-9-13(27-28-14)16-10-25-18-17(24-6-3-7-30)26-12-8-11(20(21,22)23)4-5-15(12)29(16)18/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28)
InChIKeyNUOZTNZFNVUFKW-UHFFFAOYSA-N
XLogP3.26
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.26
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 ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate (CID 59333302) is ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.
What is the InChIKey of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is NUOZTNZFNVUFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3/c1-2-32-19(31)14-9-13(27-28-14)16-10-25-18-17(24-6-3-7-30)26-12-8-11(20(21,22)23)4-5-15(12)29(16)18/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28).
What are the key properties of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate?
ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 448.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59333302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).