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

C18H18N2O5 — CID 47087843

IUPAC4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c1-24-13-6-4-12(5-7-13)15-11-14(16-3-2-10-25-16)19-20(15)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)
InChIKeyVFPHUQMDDLKPDK-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.83
Rot. Bonds6

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

4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 47087843) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID47087843
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c1-24-13-6-4-12(5-7-13)15-11-14(16-3-2-10-25-16)19-20(15)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)
InChIKeyVFPHUQMDDLKPDK-UHFFFAOYSA-N
XLogP2.83
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 75510829
4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97426901
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
5-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040927
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
1-[(3R)-5-(furan-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 97097838
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100660669
5-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97182951

Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 47087843) is 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is VFPHUQMDDLKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-24-13-6-4-12(5-7-13)15-11-14(16-3-2-10-25-16)19-20(15)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23).
What are the key properties of 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 47087843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).