propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C21H25F3N4O3 — CID 118079292

IUPACpropan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C21H25F3N4O3/c1-13(2)31-20(30)27-11-14(3)28(15(4)29)18-6-5-16(9-19(18)27)17-10-25-26(12-17)8-7-21(22,23)24/h5-6,9-10,12-14H,7-8,11H2,1-4H3
InChIKeyIDMAPNFPCXDKDD-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.61
Rot. Bonds4

About propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079292) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079292
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Namepropan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C21H25F3N4O3/c1-13(2)31-20(30)27-11-14(3)28(15(4)29)18-6-5-16(9-19(18)27)17-10-25-26(12-17)8-7-21(22,23)24/h5-6,9-10,12-14H,7-8,11H2,1-4H3
InChIKeyIDMAPNFPCXDKDD-UHFFFAOYSA-N
XLogP4.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
Benzothiazepine analog 11
CID 118080527

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118079292) is propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)OC(C)C)CC1C.
What is the InChIKey of propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is IDMAPNFPCXDKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-13(2)31-20(30)27-11-14(3)28(15(4)29)18-6-5-16(9-19(18)27)17-10-25-26(12-17)8-7-21(22,23)24/h5-6,9-10,12-14H,7-8,11H2,1-4H3.
What are the key properties of propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).