4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid

C26H24N2O4 — CID 71567506

IUPAC4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESCOc1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C26H24N2O4/c1-31-21-15-13-20(14-16-21)28-24(19-8-3-2-4-9-19)18-23(27-28)22-10-5-6-11-25(22)32-17-7-12-26(29)30/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,29,30)
InChIKeyPYNNGKCFLBJJOH-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.46
Rot. Bonds9

About 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid

4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid (PubChem CID 71567506) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
PubChem CID71567506
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESCOc1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C26H24N2O4/c1-31-21-15-13-20(14-16-21)28-24(19-8-3-2-4-9-19)18-23(27-28)22-10-5-6-11-25(22)32-17-7-12-26(29)30/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,29,30)
InChIKeyPYNNGKCFLBJJOH-UHFFFAOYSA-N
XLogP5.46
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bms-309403
CID 16122583
4-[2-[1-(4-Bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
CID 71567380
3-[1-(4-Methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 10320262
2-(4-Methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10366068
2-(3-Methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10388627
3-[1-(4-Methoxy-phenyl)-5-p-tolyl-1h-pyrazol-3-yl]-2-m-tolyl-propionic acid
CID 22171037
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
4-[2-[5-Phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
CID 71567505
4-[2-[1-(3-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567509
5-(4-Ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127047005
1-(4-Phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
CID 127047006
FABP3 inhibitor MF1
CID 131974620

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid (CID 71567506) is 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid is COc1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The InChIKey is PYNNGKCFLBJJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-31-21-15-13-20(14-16-21)28-24(19-8-3-2-4-9-19)18-23(27-28)22-10-5-6-11-25(22)32-17-7-12-26(29)30/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,29,30).
What are the key properties of 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid?
4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid has a molecular weight of 428.49 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 71567506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).