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

C18H22N4O3 — CID 118079707

IUPAC(3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(C(C)C)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C18H22N4O3/c1-11(2)21-10-15(8-19-21)14-5-6-16-17(7-14)20(18(24)25)9-12(3)22(16)13(4)23/h5-8,10-12H,9H2,1-4H3,(H,24,25)/t12-/m0/s1
InChIKeyFVOWWXVISDRZDC-LBPRGKRZSA-N
MW342.40 g/mol
LogP3.37
Rot. Bonds2

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

(3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079707) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079707
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(C(C)C)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C18H22N4O3/c1-11(2)21-10-15(8-19-21)14-5-6-16-17(7-14)20(18(24)25)9-12(3)22(16)13(4)23/h5-8,10-12H,9H2,1-4H3,(H,24,25)/t12-/m0/s1
InChIKeyFVOWWXVISDRZDC-LBPRGKRZSA-N
XLogP3.37
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
N-(4-isopropylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24793068
1-[4-benzyl-2-ethyl-6-(1H-pyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 145967422
N-phenyl-N-[4-phenyl-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]propanamide
CID 14348735
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-[4-(3-Methylphenyl)piperazin-1-yl]-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanone
CID 53622002
5-methyl-1-(2-methylphenyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-2-piperazinone
CID 70761246
1-{4-[1-(3-Methylphenyl)-1H-pyrazol-4-YL]piperidin-1-YL}ethan-1-one
CID 53014221

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079707) is (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(C(C)C)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is FVOWWXVISDRZDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(2)21-10-15(8-19-21)14-5-6-16-17(7-14)20(18(24)25)9-12(3)22(16)13(4)23/h5-8,10-12H,9H2,1-4H3,(H,24,25)/t12-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 3.37, 2 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-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).