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

C21H22N2O5 — CID 2878943

IUPAC4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C21H22N2O5/c1-27-16-7-3-14(4-8-16)18-13-19(15-5-9-17(28-2)10-6-15)23(22-18)20(24)11-12-21(25)26/h3-10,19H,11-13H2,1-2H3,(H,25,26)
InChIKeyQEDYFXWEZZCDMU-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.25
Rot. Bonds7

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

4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 2878943) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID2878943
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C21H22N2O5/c1-27-16-7-3-14(4-8-16)18-13-19(15-5-9-17(28-2)10-6-15)23(22-18)20(24)11-12-21(25)26/h3-10,19H,11-13H2,1-2H3,(H,25,26)
InChIKeyQEDYFXWEZZCDMU-UHFFFAOYSA-N
XLogP3.25
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 2878943) is 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is QEDYFXWEZZCDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-16-7-3-14(4-8-16)18-13-19(15-5-9-17(28-2)10-6-15)23(22-18)20(24)11-12-21(25)26/h3-10,19H,11-13H2,1-2H3,(H,25,26).
What are the key properties of 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2878943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).