3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid

C21H20ClFN2O3 — CID 45381752

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20ClFN2O3/c1-13(21(26)27)9-15-3-8-20(19(23)11-15)28-12-18-10-14(2)24-25(18)17-6-4-16(22)5-7-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,27)
InChIKeyYDCLZXGSOGOEFJ-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.82
Rot. Bonds7

About 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 45381752) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID45381752
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(CC(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20ClFN2O3/c1-13(21(26)27)9-15-3-8-20(19(23)11-15)28-12-18-10-14(2)24-25(18)17-6-4-16(22)5-7-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,27)
InChIKeyYDCLZXGSOGOEFJ-UHFFFAOYSA-N
XLogP4.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid (CID 45381752) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid is Cc1cc(COc2ccc(CC(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is YDCLZXGSOGOEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-13(21(26)27)9-15-3-8-20(19(23)11-15)28-12-18-10-14(2)24-25(18)17-6-4-16(22)5-7-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 402.85 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45381752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).