2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid

C24H27FN2O4 — CID 58733772

IUPAC2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OCC(C)c2cn(-c3ccc(F)cc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C24H27FN2O4/c1-15-12-20(10-11-22(15)31-24(4,5)23(28)29)30-14-16(2)21-13-27(26-17(21)3)19-8-6-18(25)7-9-19/h6-13,16H,14H2,1-5H3,(H,28,29)
InChIKeyAZBMJAOJWJFUGI-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.05
Rot. Bonds8

About 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58733772) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58733772
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OCC(C)c2cn(-c3ccc(F)cc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C24H27FN2O4/c1-15-12-20(10-11-22(15)31-24(4,5)23(28)29)30-14-16(2)21-13-27(26-17(21)3)19-8-6-18(25)7-9-19/h6-13,16H,14H2,1-5H3,(H,28,29)
InChIKeyAZBMJAOJWJFUGI-UHFFFAOYSA-N
XLogP5.05
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 58733772) is 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(OCC(C)c2cn(-c3ccc(F)cc3)nc2C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is AZBMJAOJWJFUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-15-12-20(10-11-22(15)31-24(4,5)23(28)29)30-14-16(2)21-13-27(26-17(21)3)19-8-6-18(25)7-9-19/h6-13,16H,14H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 426.49 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]propoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58733772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).