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

C22H24N2O5 — CID 71668528

IUPAC4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc(C2CC(c3cccc(C)c3)=NN2C(=O)CCC(=O)O)c1OC
InChIInChI=1S/C22H24N2O5/c1-14-6-4-7-15(12-14)17-13-18(24(23-17)20(25)10-11-21(26)27)16-8-5-9-19(28-2)22(16)29-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,26,27)
InChIKeyJQAPLWVHYYFIBE-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.55
Rot. Bonds7

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

4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 71668528) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID71668528
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc(C2CC(c3cccc(C)c3)=NN2C(=O)CCC(=O)O)c1OC
InChIInChI=1S/C22H24N2O5/c1-14-6-4-7-15(12-14)17-13-18(24(23-17)20(25)10-11-21(26)27)16-8-5-9-19(28-2)22(16)29-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,26,27)
InChIKeyJQAPLWVHYYFIBE-UHFFFAOYSA-N
XLogP3.55
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
CID 71946548
5-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1312946
4-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136845418
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
4-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145856
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99797619
5-[5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71912339
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286822
1-[(3R)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97182849

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 71668528) is 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1cccc(C2CC(c3cccc(C)c3)=NN2C(=O)CCC(=O)O)c1OC.
What is the InChIKey of 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is JQAPLWVHYYFIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14-6-4-7-15(12-14)17-13-18(24(23-17)20(25)10-11-21(26)27)16-8-5-9-19(28-2)22(16)29-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,26,27).
What are the key properties of 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 396.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 71668528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).