4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C18H17N2O5- — CID 6949623

IUPAC4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C18H18N2O5/c1-24-13-6-4-12(5-7-13)14-11-15(16-3-2-10-25-16)20(19-14)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeyODSQKOBKOLYKOA-HNNXBMFYSA-M
MW341.34 g/mol
LogP1.50
Rot. Bonds6

About 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 6949623) has the molecular formula C18H17N2O5- and a molecular weight of 341.34 g/mol. Its IUPAC name is 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID6949623
Molecular FormulaC18H17N2O5-
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C18H18N2O5/c1-24-13-6-4-12(5-7-13)14-11-15(16-3-2-10-25-16)20(19-14)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeyODSQKOBKOLYKOA-HNNXBMFYSA-M
XLogP1.50
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 39894420
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 8896354
benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium
CID 8900856
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 8894481
1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 166181130
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7553921
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
CID 8896353
2-(4-acetylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7763879
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020191
4-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzamide
CID 7931449

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 6949623) is 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is COc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is ODSQKOBKOLYKOA-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H18N2O5/c1-24-13-6-4-12(5-7-13)14-11-15(16-3-2-10-25-16)20(19-14)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 341.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 6949623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).