2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C25H27ClN2O4 — CID 134587049

IUPAC2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OCC3CCC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C25H27ClN2O4/c1-25(2,24(29)30)32-16-19-14-23(28(27-19)22-12-4-3-11-21(22)26)18-9-6-10-20(13-18)31-15-17-7-5-8-17/h3-4,6,9-14,17H,5,7-8,15-16H2,1-2H3,(H,29,30)
InChIKeyVELYGEBUNLBQGU-UHFFFAOYSA-N
MW454.95 g/mol
LogP5.75
Rot. Bonds9

About 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587049) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587049
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OCC3CCC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C25H27ClN2O4/c1-25(2,24(29)30)32-16-19-14-23(28(27-19)22-12-4-3-11-21(22)26)18-9-6-10-20(13-18)31-15-17-7-5-8-17/h3-4,6,9-14,17H,5,7-8,15-16H2,1-2H3,(H,29,30)
InChIKeyVELYGEBUNLBQGU-UHFFFAOYSA-N
XLogP5.75
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

US10214492, Example 155
CID 134587058
US10214492, Example 266
CID 134603038
2-(2''-(1-(4-chlorophenyl)-5-phenyl-1H-pyrazol-3-yl)biphenyl-3-yloxy)acetic acid
CID 49872405
2-((1-(2-Chlorophenyl)-5-(3-cyclopropoxyphenyl)-1H-pyrazol-3-yl)methoxy)-2-methylpropanoic acid
CID 134602985
[3-[2-(1,5-diphenyl-1H-pyrazol-3-yl)ethyl]phenoxy]acetic acid
CID 15068039
US10202350, Example 34
CID 124124522
US10202350, Example 43
CID 124124525
US10202350, Example 26
CID 124129069
US10214492, Example 117
CID 134587001
US10214492, Example 159
CID 134587063
US10214492, Example 106
CID 134587086
US10214492, Example 181
CID 134587148

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587049) is 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc(-c2cccc(OCC3CCC3)c2)n(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is VELYGEBUNLBQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-25(2,24(29)30)32-16-19-14-23(28(27-19)22-12-4-3-11-21(22)26)18-9-6-10-20(13-18)31-15-17-7-5-8-17/h3-4,6,9-14,17H,5,7-8,15-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 454.95 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-5-[3-(cyclobutylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).