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

C21H21N5O3 — CID 118079313

IUPAC(3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccccn4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H21N5O3/c1-14-11-25(21(28)29)20-9-16(6-7-19(20)26(14)15(2)27)17-10-23-24(12-17)13-18-5-3-4-8-22-18/h3-10,12,14H,11,13H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyYMSOHAYTYYLAMP-AWEZNQCLSA-N
MW391.43 g/mol
LogP3.23
Rot. Bonds3

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

(3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079313) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079313
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccccn4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H21N5O3/c1-14-11-25(21(28)29)20-9-16(6-7-19(20)26(14)15(2)27)17-10-23-24(12-17)13-18-5-3-4-8-22-18/h3-10,12,14H,11,13H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyYMSOHAYTYYLAMP-AWEZNQCLSA-N
XLogP3.23
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
3-(1,3-Diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
2-[3-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]-N-phenylacetamide
CID 54578934
N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]acetamide
CID 54769998
2-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]-N-phenylacetamide
CID 54770206
N-(3-cyanophenyl)-2-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]acetamide
CID 54770208
3-[3-(6-methyl-2-pyridinyl)-4-quinoxalin-6-ylpyrazol-1-yl]-N-phenylpropanamide
CID 54770427
2-[4-(1-Methylpyrazol-4-yl)phenyl]-8-[(3-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 72204743
2-[4-[8-Fluoro-9-(1-methylpyrazol-4-yl)-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137647241
1-(4-Benzyl-2-ethyl-6-pyridin-3-yl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 145974979
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079313) is (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(Cc4ccccn4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is YMSOHAYTYYLAMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-11-25(21(28)29)20-9-16(6-7-19(20)26(14)15(2)27)17-10-23-24(12-17)13-18-5-3-4-8-22-18/h3-10,12,14H,11,13H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).