2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C20H21F3N4O3 — CID 118079260

IUPAC2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)OCC(F)(F)F)CC1C
InChIInChI=1S/C20H21F3N4O3/c1-12-9-25(19(29)30-11-20(21,22)23)18-7-14(3-6-17(18)27(12)13(2)28)15-8-24-26(10-15)16-4-5-16/h3,6-8,10,12,16H,4-5,9,11H2,1-2H3
InChIKeyKIMGKOLWARZTCI-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.15
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079260) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079260
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)OCC(F)(F)F)CC1C
InChIInChI=1S/C20H21F3N4O3/c1-12-9-25(19(29)30-11-20(21,22)23)18-7-14(3-6-17(18)27(12)13(2)28)15-8-24-26(10-15)16-4-5-16/h3,6-8,10,12,16H,4-5,9,11H2,1-2H3
InChIKeyKIMGKOLWARZTCI-UHFFFAOYSA-N
XLogP4.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682719
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078883
1-[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079235
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
US11319299, Example 445
CID 164885349
Benzothiazepine analog 10
CID 118079253
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079255
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656214
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682721
Benzothiazepine analog 12
CID 118080059
cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080061
(2S,4R)-1-acetyl-2-methyl-6-{1-[2-(methylamino)ethyl]-1H-pyrazol-4-yl}-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine trifluoroacetate
CID 52936221

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118079260) is 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(C(=O)OCC(F)(F)F)CC1C.
What is the InChIKey of 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is KIMGKOLWARZTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-12-9-25(19(29)30-11-20(21,22)23)18-7-14(3-6-17(18)27(12)13(2)28)15-8-24-26(10-15)16-4-5-16/h3,6-8,10,12,16H,4-5,9,11H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).