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

C17H17N5O4 — CID 118080327

IUPAC(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCC#N)c3)ccc2N1C(=O)O
InChIInChI=1S/C17H17N5O4/c1-11-9-21(16(23)24)15-7-12(3-4-14(15)22(11)17(25)26)13-8-19-20(10-13)6-2-5-18/h3-4,7-8,10-11H,2,6,9H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyZZVHVYGUAMWNPD-NSHDSACASA-N
MW355.35 g/mol
LogP2.83
Rot. Bonds3

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

(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (PubChem CID 118080327) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
PubChem CID118080327
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCC#N)c3)ccc2N1C(=O)O
InChIInChI=1S/C17H17N5O4/c1-11-9-21(16(23)24)15-7-12(3-4-14(15)22(11)17(25)26)13-8-19-20(10-13)6-2-5-18/h3-4,7-8,10-11H,2,6,9H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyZZVHVYGUAMWNPD-NSHDSACASA-N
XLogP2.83
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The IUPAC name of (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (CID 118080327) is (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.
What is the SMILES notation for (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The canonical SMILES for (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is C[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCC#N)c3)ccc2N1C(=O)O.
What is the InChIKey of (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The InChIKey is ZZVHVYGUAMWNPD-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N5O4/c1-11-9-21(16(23)24)15-7-12(3-4-14(15)22(11)17(25)26)13-8-19-20(10-13)6-2-5-18/h3-4,7-8,10-11H,2,6,9H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is sourced from PubChem (CID 118080327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).