2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid

C24H28N2O4 — CID 134587103

IUPAC2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2)c1
InChIInChI=1S/C24H28N2O4/c1-17(2)15-29-21-12-8-9-18(13-21)22-14-19(16-30-24(3,4)23(27)28)25-26(22)20-10-6-5-7-11-20/h5-14,17H,15-16H2,1-4H3,(H,27,28)
InChIKeyJZEMBTBMNBUVNZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.95
Rot. Bonds9

About 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid

2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid (PubChem CID 134587103) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid
PubChem CID134587103
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2)c1
InChIInChI=1S/C24H28N2O4/c1-17(2)15-29-21-12-8-9-18(13-21)22-14-19(16-30-24(3,4)23(27)28)25-26(22)20-10-6-5-7-11-20/h5-14,17H,15-16H2,1-4H3,(H,27,28)
InChIKeyJZEMBTBMNBUVNZ-UHFFFAOYSA-N
XLogP4.95
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid (CID 134587103) is 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid is CC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2)c1.
What is the InChIKey of 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid?
The InChIKey is JZEMBTBMNBUVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-17(2)15-29-21-12-8-9-18(13-21)22-14-19(16-30-24(3,4)23(27)28)25-26(22)20-10-6-5-7-11-20/h5-14,17H,15-16H2,1-4H3,(H,27,28).
What are the key properties of 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid?
2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 134587103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).