4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid

C28H28N2O3 — CID 71567505

IUPAC4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
SMILESCC(C)c1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N2O3/c1-20(2)21-14-16-23(17-15-21)30-26(22-9-4-3-5-10-22)19-25(29-30)24-11-6-7-12-27(24)33-18-8-13-28(31)32/h3-7,9-12,14-17,19-20H,8,13,18H2,1-2H3,(H,31,32)
InChIKeyOCTLQLOJFBDCBL-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.57
Rot. Bonds9

About 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid

4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid (PubChem CID 71567505) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
PubChem CID71567505
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
SMILESCC(C)c1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H28N2O3/c1-20(2)21-14-16-23(17-15-21)30-26(22-9-4-3-5-10-22)19-25(29-30)24-11-6-7-12-27(24)33-18-8-13-28(31)32/h3-7,9-12,14-17,19-20H,8,13,18H2,1-2H3,(H,31,32)
InChIKeyOCTLQLOJFBDCBL-UHFFFAOYSA-N
XLogP6.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.57
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-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid (CID 71567505) is 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid is CC(C)c1ccc(-n2nc(-c3ccccc3OCCCC(=O)O)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid?
The InChIKey is OCTLQLOJFBDCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-20(2)21-14-16-23(17-15-21)30-26(22-9-4-3-5-10-22)19-25(29-30)24-11-6-7-12-27(24)33-18-8-13-28(31)32/h3-7,9-12,14-17,19-20H,8,13,18H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid?
4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid has a molecular weight of 440.54 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 71567505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).