(3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C18H19F3N4O3 — CID 118079574

IUPAC(3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C18H19F3N4O3/c1-11-9-24(17(27)28)16-7-13(3-4-15(16)25(11)12(2)26)14-8-22-23(10-14)6-5-18(19,20)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,27,28)/t11-/m0/s1
InChIKeyLZECZZIBQJYPIF-NSHDSACASA-N
MW396.37 g/mol
LogP3.74
Rot. Bonds3

About (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079574) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079574
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C18H19F3N4O3/c1-11-9-24(17(27)28)16-7-13(3-4-15(16)25(11)12(2)26)14-8-22-23(10-14)6-5-18(19,20)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,27,28)/t11-/m0/s1
InChIKeyLZECZZIBQJYPIF-NSHDSACASA-N
XLogP3.74
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
6-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 132181706
1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24817364
1-[4-benzyl-2-ethyl-6-(1H-pyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 145967422
US11319299, Example 445
CID 164885349
1-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24790762
6-methyl-1-{[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetyl}-1,2,3,4-tetrahydroquinoline
CID 50949802
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-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45230624

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079574) is (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(CCC(F)(F)F)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is LZECZZIBQJYPIF-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-11-9-24(17(27)28)16-7-13(3-4-15(16)25(11)12(2)26)14-8-22-23(10-14)6-5-18(19,20)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,27,28)/t11-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).