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

C26H24N2O3 — CID 131974559

IUPAC4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESCc1ccccc1-c1cc(-c2ccccc2OCCCC(=O)O)nn1-c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-19-10-5-6-13-21(19)24-18-23(27-28(24)20-11-3-2-4-12-20)22-14-7-8-15-25(22)31-17-9-16-26(29)30/h2-8,10-15,18H,9,16-17H2,1H3,(H,29,30)
InChIKeyUFWYCNZYLHIBKT-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.76
Rot. Bonds8

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

4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid (PubChem CID 131974559) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
PubChem CID131974559
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid
SMILESCc1ccccc1-c1cc(-c2ccccc2OCCCC(=O)O)nn1-c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-19-10-5-6-13-21(19)24-18-23(27-28(24)20-11-3-2-4-12-20)22-14-7-8-15-25(22)31-17-9-16-26(29)30/h2-8,10-15,18H,9,16-17H2,1H3,(H,29,30)
InChIKeyUFWYCNZYLHIBKT-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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Related Compounds

7-(2-methylphenoxy)heptanoic acid
CID 92930643
5-(2-methylphenyl)-3-naphthalen-2-yl-1-phenylpyrazole
CID 11428380
2-[4-bromo-2-[1-(3-chlorophenyl)-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077468
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[methyl-[3-(2-methylphenoxy)propyl]amino]propanamide
CID 55869748
2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid
CID 141234330
(4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 138602613
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841934
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017
2-(2-butoxyphenyl)-5-ethylpyrazolo[1,5-a]pyrazin-4-one
CID 172906699

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid (CID 131974559) is 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid is Cc1ccccc1-c1cc(-c2ccccc2OCCCC(=O)O)nn1-c1ccccc1.
What is the InChIKey of 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
The InChIKey is UFWYCNZYLHIBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-19-10-5-6-13-21(19)24-18-23(27-28(24)20-11-3-2-4-12-20)22-14-7-8-15-25(22)31-17-9-16-26(29)30/h2-8,10-15,18H,9,16-17H2,1H3,(H,29,30).
What are the key properties of 4-[2-[5-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid?
4-[2-[5-(2-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-(2-methylphenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 131974559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).