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

C27H31N3O4 — CID 134587161

IUPAC2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-27(2,26(31)32)33-18-20-17-25(19-8-5-11-22(16-19)34-21-9-6-10-21)30(28-20)24-13-4-3-12-23(24)29-14-7-15-29/h3-5,8,11-13,16-17,21H,6-7,9-10,14-15,18H2,1-2H3,(H,31,32)
InChIKeyOQTDJRJCTNUVFI-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.06
Rot. Bonds9

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

2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587161) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587161
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-27(2,26(31)32)33-18-20-17-25(19-8-5-11-22(16-19)34-21-9-6-10-21)30(28-20)24-13-4-3-12-23(24)29-14-7-15-29/h3-5,8,11-13,16-17,21H,6-7,9-10,14-15,18H2,1-2H3,(H,31,32)
InChIKeyOQTDJRJCTNUVFI-UHFFFAOYSA-N
XLogP5.06
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134603038
2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138552988
2-[[5-(3-cyclopropyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587177
2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
CID 171771700
[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methanol
CID 170793091
2-[[5-(3-cyclopropyloxyphenyl)-1-(1H-indazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587043
2-[[5-(3-cyclopropyloxyphenyl)-1-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 140877315
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
(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid
CID 138553061

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587161) is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O.
What is the InChIKey of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is OQTDJRJCTNUVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,26(31)32)33-18-20-17-25(19-8-5-11-22(16-19)34-21-9-6-10-21)30(28-20)24-13-4-3-12-23(24)29-14-7-15-29/h3-5,8,11-13,16-17,21H,6-7,9-10,14-15,18H2,1-2H3,(H,31,32).
What are the key properties of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).