2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C24H25BrN2O4 — CID 138552988

IUPAC2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(-c2ccccc2Br)n1)C(=O)O
InChIInChI=1S/C24H25BrN2O4/c1-24(2,23(28)29)30-15-17-14-22(27(26-17)21-12-4-3-11-20(21)25)16-7-5-10-19(13-16)31-18-8-6-9-18/h3-5,7,10-14,18H,6,8-9,15H2,1-2H3,(H,28,29)
InChIKeyFXJGCZOUNBTECP-UHFFFAOYSA-N
MW485.38 g/mol
LogP5.61
Rot. Bonds8

About 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 138552988) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID138552988
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(-c2ccccc2Br)n1)C(=O)O
InChIInChI=1S/C24H25BrN2O4/c1-24(2,23(28)29)30-15-17-14-22(27(26-17)21-12-4-3-11-20(21)25)16-7-5-10-19(13-16)31-18-8-6-9-18/h3-5,7,10-14,18H,6,8-9,15H2,1-2H3,(H,28,29)
InChIKeyFXJGCZOUNBTECP-UHFFFAOYSA-N
XLogP5.61
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587161
2-[[5-(3-cyclopropyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587177
2-[[5-(3-cyclopropyloxyphenyl)-1-(1H-indazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587043
2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134603038
3-(bromomethyl)-1-(2-bromophenyl)-5-(3-cyclopropyloxyphenyl)pyrazole
CID 150953075
2-[[5-(3-cyclopropyloxyphenyl)-1-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 140877315
methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
CID 171771700
2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587145
2-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587093
3-[[1-[2-(azetidin-1-yl)-4-fluorophenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[1-(2-bromophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[1-(2-chlorophenyl)-5-(3,5-diethoxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(2,5-dichlorophenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 159796819
[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methanol
CID 170793091

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 138552988) is 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(-c2ccccc2Br)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is FXJGCZOUNBTECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c1-24(2,23(28)29)30-15-17-14-22(27(26-17)21-12-4-3-11-20(21)25)16-7-5-10-19(13-16)31-18-8-6-9-18/h3-5,7,10-14,18H,6,8-9,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 485.38 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 138552988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).