(3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C17H20N4O3 — CID 118079551

IUPAC(3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cn(C)nc3C)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C17H20N4O3/c1-10-8-20(17(23)24)16-7-13(14-9-19(4)18-11(14)2)5-6-15(16)21(10)12(3)22/h5-7,9-10H,8H2,1-4H3,(H,23,24)/t10-/m0/s1
InChIKeyPWMZYFUZZFYXAG-JTQLQIEISA-N
MW328.37 g/mol
LogP2.63
Rot. Bonds1

About (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079551) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079551
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cn(C)nc3C)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C17H20N4O3/c1-10-8-20(17(23)24)16-7-13(14-9-19(4)18-11(14)2)5-6-15(16)21(10)12(3)22/h5-7,9-10H,8H2,1-4H3,(H,23,24)/t10-/m0/s1
InChIKeyPWMZYFUZZFYXAG-JTQLQIEISA-N
XLogP2.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Related Compounds

(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079354
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079944
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079003
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080000
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
1-[4-(cyclopropanecarbonyl)-2-methyl-6-(2-methylcyclohepta-1,4,6-trien-1-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340690
1-[2-methyl-4-(oxane-4-carbonyl)-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078998

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079551) is (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cn(C)nc3C)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is PWMZYFUZZFYXAG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10-8-20(17(23)24)16-7-13(14-9-19(4)18-11(14)2)5-6-15(16)21(10)12(3)22/h5-7,9-10H,8H2,1-4H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).