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

C19H20N6O4 — CID 118078828

IUPAC(2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCn4ccnc4)c3)ccc2N1C(=O)O
InChIInChI=1S/C19H20N6O4/c1-13-10-24(18(26)27)17-8-14(2-3-16(17)25(13)19(28)29)15-9-21-23(11-15)7-6-22-5-4-20-12-22/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyIUBAOKYCBZPZFQ-ZDUSSCGKSA-N
MW396.41 g/mol
LogP2.82
Rot. Bonds4

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

(2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (PubChem CID 118078828) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
PubChem CID118078828
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name(2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
SMILESC[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCn4ccnc4)c3)ccc2N1C(=O)O
InChIInChI=1S/C19H20N6O4/c1-13-10-24(18(26)27)17-8-14(2-3-16(17)25(13)19(28)29)15-9-21-23(11-15)7-6-22-5-4-20-12-22/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyIUBAOKYCBZPZFQ-ZDUSSCGKSA-N
XLogP2.82
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The IUPAC name of (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid (CID 118078828) is (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid.
What is the SMILES notation for (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The canonical SMILES for (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is C[C@H]1CN(C(=O)O)c2cc(-c3cnn(CCn4ccnc4)c3)ccc2N1C(=O)O.
What is the InChIKey of (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
The InChIKey is IUBAOKYCBZPZFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-13-10-24(18(26)27)17-8-14(2-3-16(17)25(13)19(28)29)15-9-21-23(11-15)7-6-22-5-4-20-12-22/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,26,27)(H,28,29)/t13-/m0/s1.
What are the key properties of (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid?
(2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid is sourced from PubChem (CID 118078828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).