2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C24H27FN2O4 — CID 134587086

IUPAC2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2F)c1
InChIInChI=1S/C24H27FN2O4/c1-16(2)14-30-19-9-7-8-17(12-19)22-13-18(15-31-24(3,4)23(28)29)26-27(22)21-11-6-5-10-20(21)25/h5-13,16H,14-15H2,1-4H3,(H,28,29)
InChIKeyREIAQFVXVQZYLQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.09
Rot. Bonds9

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

2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587086) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587086
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2F)c1
InChIInChI=1S/C24H27FN2O4/c1-16(2)14-30-19-9-7-8-17(12-19)22-13-18(15-31-24(3,4)23(28)29)26-27(22)21-11-6-5-10-20(21)25/h5-13,16H,14-15H2,1-4H3,(H,28,29)
InChIKeyREIAQFVXVQZYLQ-UHFFFAOYSA-N
XLogP5.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587086) is 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2F)c1.
What is the InChIKey of 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is REIAQFVXVQZYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-16(2)14-30-19-9-7-8-17(12-19)22-13-18(15-31-24(3,4)23(28)29)26-27(22)21-11-6-5-10-20(21)25/h5-13,16H,14-15H2,1-4H3,(H,28,29).
What are the key properties of 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 426.49 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).