(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid

C18H20N4O4 — CID 118080000

IUPAC(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CC4CC4)c3)ccc2N1C(=O)O
InChIInChI=1S/C18H20N4O4/c1-11-8-21(17(23)24)16-6-13(4-5-15(16)22(11)18(25)26)14-7-19-20(10-14)9-12-2-3-12/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyGPYDJBPGLKAQJX-NSHDSACASA-N
MW356.38 g/mol
LogP3.33
Rot. Bonds3

About (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid

(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (PubChem CID 118080000) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
PubChem CID118080000
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CC4CC4)c3)ccc2N1C(=O)O
InChIInChI=1S/C18H20N4O4/c1-11-8-21(17(23)24)16-6-13(4-5-15(16)22(11)18(25)26)14-7-19-20(10-14)9-12-2-3-12/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyGPYDJBPGLKAQJX-NSHDSACASA-N
XLogP3.33
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid with MolForge

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Related Compounds

(3S)-4-acetyl-3-methyl-7-[1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079003
(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080327
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317869
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(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-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
CID 172868753
(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313177
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The IUPAC name of (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (CID 118080000) is (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.
What is the SMILES notation for (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The canonical SMILES for (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is C[C@H]1CN(C(=O)O)c2cc(-c3cnn(CC4CC4)c3)ccc2N1C(=O)O.
What is the InChIKey of (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The InChIKey is GPYDJBPGLKAQJX-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-8-21(17(23)24)16-6-13(4-5-15(16)22(11)18(25)26)14-7-19-20(10-14)9-12-2-3-12/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is sourced from PubChem (CID 118080000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).