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

C20H20N2O4 — CID 3113153

IUPAC4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H20N2O4/c1-26-16-9-7-15(8-10-16)18-13-17(14-5-3-2-4-6-14)21-22(18)19(23)11-12-20(24)25/h2-10,18H,11-13H2,1H3,(H,24,25)
InChIKeyMZYCUVCDGLERQF-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.24
Rot. Bonds6

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

4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3113153) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3113153
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H20N2O4/c1-26-16-9-7-15(8-10-16)18-13-17(14-5-3-2-4-6-14)21-22(18)19(23)11-12-20(24)25/h2-10,18H,11-13H2,1H3,(H,24,25)
InChIKeyMZYCUVCDGLERQF-UHFFFAOYSA-N
XLogP3.24
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3113153) is 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is MZYCUVCDGLERQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-26-16-9-7-15(8-10-16)18-13-17(14-5-3-2-4-6-14)21-22(18)19(23)11-12-20(24)25/h2-10,18H,11-13H2,1H3,(H,24,25).
What are the key properties of 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3113153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).