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

C20H18Cl2N2O4 — CID 3693011

IUPAC4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C20H18Cl2N2O4/c1-28-14-5-2-12(3-6-14)17-11-18(15-7-4-13(21)10-16(15)22)24(23-17)19(25)8-9-20(26)27/h2-7,10,18H,8-9,11H2,1H3,(H,26,27)
InChIKeyLLRALJXJPWATKY-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.54
Rot. Bonds6

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

4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3693011) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3693011
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C20H18Cl2N2O4/c1-28-14-5-2-12(3-6-14)17-11-18(15-7-4-13(21)10-16(15)22)24(23-17)19(25)8-9-20(26)27/h2-7,10,18H,8-9,11H2,1H3,(H,26,27)
InChIKeyLLRALJXJPWATKY-UHFFFAOYSA-N
XLogP4.54
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98723106
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
4-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145856
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
5-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1157080
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
1-[(3S)-5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7092301

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3693011) is 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Cl)cc3Cl)C2)cc1.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is LLRALJXJPWATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-28-14-5-2-12(3-6-14)17-11-18(15-7-4-13(21)10-16(15)22)24(23-17)19(25)8-9-20(26)27/h2-7,10,18H,8-9,11H2,1H3,(H,26,27).
What are the key properties of 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 421.28 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3693011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).