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

C28H35N3O4 — CID 134587058

IUPAC2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2N2CCC2)c1
InChIInChI=1S/C28H35N3O4/c1-27(2,3)19-34-22-11-8-10-20(16-22)25-17-21(18-35-28(4,5)26(32)33)29-31(25)24-13-7-6-12-23(24)30-14-9-15-30/h6-8,10-13,16-17H,9,14-15,18-19H2,1-5H3,(H,32,33)
InChIKeyCKGMEGPPDJEYIK-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.55
Rot. Bonds9

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

2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587058) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587058
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2N2CCC2)c1
InChIInChI=1S/C28H35N3O4/c1-27(2,3)19-34-22-11-8-10-20(16-22)25-17-21(18-35-28(4,5)26(32)33)29-31(25)24-13-7-6-12-23(24)30-14-9-15-30/h6-8,10-13,16-17H,9,14-15,18-19H2,1-5H3,(H,32,33)
InChIKeyCKGMEGPPDJEYIK-UHFFFAOYSA-N
XLogP5.55
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587058) is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2N2CCC2)c1.
What is the InChIKey of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is CKGMEGPPDJEYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-27(2,3)19-34-22-11-8-10-20(16-22)25-17-21(18-35-28(4,5)26(32)33)29-31(25)24-13-7-6-12-23(24)30-14-9-15-30/h6-8,10-13,16-17H,9,14-15,18-19H2,1-5H3,(H,32,33).
What are the key properties of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[2-(azetidin-1-yl)phenyl]-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 477.61 g/mol, XLogP of 5.55, 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-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).