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

C26H24N2O3 — CID 71567249

IUPAC4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESCc1ccc(-c2cc(-c3ccccc3OCCCC(=O)O)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H24N2O3/c1-19-13-15-20(16-14-19)24-18-23(27-28(24)21-8-3-2-4-9-21)22-10-5-6-11-25(22)31-17-7-12-26(29)30/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,29,30)
InChIKeyCOBLVXOZDMAXII-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.76
Rot. Bonds8

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

4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid (PubChem CID 71567249) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
PubChem CID71567249
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESCc1ccc(-c2cc(-c3ccccc3OCCCC(=O)O)nn2-c2ccccc2)cc1
InChIInChI=1S/C26H24N2O3/c1-19-13-15-20(16-14-19)24-18-23(27-28(24)21-8-3-2-4-9-21)22-10-5-6-11-25(22)31-17-7-12-26(29)30/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,29,30)
InChIKeyCOBLVXOZDMAXII-UHFFFAOYSA-N
XLogP5.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid (CID 71567249) is 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid is Cc1ccc(-c2cc(-c3ccccc3OCCCC(=O)O)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The InChIKey is COBLVXOZDMAXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-19-13-15-20(16-14-19)24-18-23(27-28(24)21-8-3-2-4-9-21)22-10-5-6-11-25(22)31-17-7-12-26(29)30/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,29,30).
What are the key properties of 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 71567249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).