4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid

C19H16N4O3S — CID 42649953

IUPAC4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccsc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C19H16N4O3S/c24-18(3-4-19(25)26)23-17(10-15(22-23)13-5-8-27-11-13)12-1-2-14-16(9-12)21-7-6-20-14/h1-2,5-9,11,17H,3-4,10H2,(H,25,26)
InChIKeyTZHJAHHYRULGQH-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.23
Rot. Bonds5

About 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid

4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid (PubChem CID 42649953) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
PubChem CID42649953
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccsc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C19H16N4O3S/c24-18(3-4-19(25)26)23-17(10-15(22-23)13-5-8-27-11-13)12-1-2-14-16(9-12)21-7-6-20-14/h1-2,5-9,11,17H,3-4,10H2,(H,25,26)
InChIKeyTZHJAHHYRULGQH-UHFFFAOYSA-N
XLogP3.23
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087839
4-oxo-4-[5-(4-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42650303
4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949149
4-[5-(3,4-dimethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 16877097
4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
4-[(3S)-3-(3-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 124888147
(4-methoxyphenyl)-[(3R)-3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 51910507
5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 99779640
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid (CID 42649953) is 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid is O=C(O)CCC(=O)N1N=C(c2ccsc2)CC1c1ccc2nccnc2c1.
What is the InChIKey of 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The InChIKey is TZHJAHHYRULGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-18(3-4-19(25)26)23-17(10-15(22-23)13-5-8-27-11-13)12-1-2-14-16(9-12)21-7-6-20-14/h1-2,5-9,11,17H,3-4,10H2,(H,25,26).
What are the key properties of 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid has a molecular weight of 380.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid is sourced from PubChem (CID 42649953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).