4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C22H20N4O3 — CID 95789605

IUPAC4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cccc4nccnc34)C2)cc1
InChIInChI=1S/C22H20N4O3/c1-14-5-7-15(8-6-14)18-13-19(26(25-18)20(27)9-10-21(28)29)16-3-2-4-17-22(16)24-12-11-23-17/h2-8,11-12,19H,9-10,13H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyZRBBEBRXFQQZCM-IBGZPJMESA-N
MW388.43 g/mol
LogP3.48
Rot. Bonds5

About 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 95789605) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID95789605
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cccc4nccnc34)C2)cc1
InChIInChI=1S/C22H20N4O3/c1-14-5-7-15(8-6-14)18-13-19(26(25-18)20(27)9-10-21(28)29)16-3-2-4-17-22(16)24-12-11-23-17/h2-8,11-12,19H,9-10,13H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyZRBBEBRXFQQZCM-IBGZPJMESA-N
XLogP3.48
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-oxo-4-[(3R)-5-(1H-pyrrol-2-yl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 136695093
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-[5-(4-methylphenyl)-3-[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 130318604
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
5-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]quinoxaline
CID 51701428
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71668528
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
5-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040855
4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429738

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 95789605) is 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cccc4nccnc34)C2)cc1.
What is the InChIKey of 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is ZRBBEBRXFQQZCM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-5-7-15(8-6-14)18-13-19(26(25-18)20(27)9-10-21(28)29)16-3-2-4-17-22(16)24-12-11-23-17/h2-8,11-12,19H,9-10,13H2,1H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 388.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-methylphenyl)-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 95789605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).