3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C21H21ClN2O3 — CID 59455552

IUPAC3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H21ClN2O3/c1-14-15(2)20(9-3-16(14)4-10-21(25)26)27-13-19-11-12-23-24(19)18-7-5-17(22)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,25,26)
InChIKeyJLZXFDMVARCFBL-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.74
Rot. Bonds7

About 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 59455552) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID59455552
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H21ClN2O3/c1-14-15(2)20(9-3-16(14)4-10-21(25)26)27-13-19-11-12-23-24(19)18-7-5-17(22)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,25,26)
InChIKeyJLZXFDMVARCFBL-UHFFFAOYSA-N
XLogP4.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
3-[4-[[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 86281121
3-[4-[[1-(4-Chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90405989
3-[4-[[3-Chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90407441
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145966759
(E)-3-[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145977002
4-[3-[1-(3-Cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid
CID 70686431
[1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134155724
3-[4-[[3-(4-Chlorophenyl)triazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 137639797
3-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic Acid
CID 9979406
3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10049218

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 59455552) is 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is JLZXFDMVARCFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14-15(2)20(9-3-16(14)4-10-21(25)26)27-13-19-11-12-23-24(19)18-7-5-17(22)6-8-18/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 384.86 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 59455552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).