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

C24H25ClN2O5 — CID 134587145

IUPAC2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OCC3COC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C24H25ClN2O5/c1-24(2,23(28)29)32-15-18-11-22(27(26-18)21-9-4-3-8-20(21)25)17-6-5-7-19(10-17)31-14-16-12-30-13-16/h3-11,16H,12-15H2,1-2H3,(H,28,29)
InChIKeyDZDGELDIVRFFAR-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.60
Rot. Bonds9

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

2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587145) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587145
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OCC3COC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C24H25ClN2O5/c1-24(2,23(28)29)32-15-18-11-22(27(26-18)21-9-4-3-8-20(21)25)17-6-5-7-19(10-17)31-14-16-12-30-13-16/h3-11,16H,12-15H2,1-2H3,(H,28,29)
InChIKeyDZDGELDIVRFFAR-UHFFFAOYSA-N
XLogP4.60
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587145) is 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc(-c2cccc(OCC3COC3)c2)n(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is DZDGELDIVRFFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-24(2,23(28)29)32-15-18-11-22(27(26-18)21-9-4-3-8-20(21)25)17-6-5-7-19(10-17)31-14-16-12-30-13-16/h3-11,16H,12-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 456.93 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).