4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C19H16N4O4 — CID 100660669

IUPAC4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cnc2ccccc2n1
InChIInChI=1S/C19H16N4O4/c24-18(7-8-19(25)26)23-16(10-14(22-23)17-6-3-9-27-17)15-11-20-12-4-1-2-5-13(12)21-15/h1-6,9,11,16H,7-8,10H2,(H,25,26)/t16-/m1/s1
InChIKeyWRACSHHHGATZRP-MRXNPFEDSA-N
MW364.36 g/mol
LogP2.77
Rot. Bonds5

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

4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 100660669) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID100660669
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cnc2ccccc2n1
InChIInChI=1S/C19H16N4O4/c24-18(7-8-19(25)26)23-16(10-14(22-23)17-6-3-9-27-17)15-11-20-12-4-1-2-5-13(12)21-15/h1-6,9,11,16H,7-8,10H2,(H,25,26)/t16-/m1/s1
InChIKeyWRACSHHHGATZRP-MRXNPFEDSA-N
XLogP2.77
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087843
4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97426901
4-[3-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 75510829
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153494
1-[(3R)-5-(furan-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 97097838
5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119038830
5-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040927
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
1-[(3R)-3-quinoxalin-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 100658606

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 100660669) is 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cnc2ccccc2n1.
What is the InChIKey of 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is WRACSHHHGATZRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16N4O4/c24-18(7-8-19(25)26)23-16(10-14(22-23)17-6-3-9-27-17)15-11-20-12-4-1-2-5-13(12)21-15/h1-6,9,11,16H,7-8,10H2,(H,25,26)/t16-/m1/s1.
What are the key properties of 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 364.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 100660669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).