3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid

C28H27BrN2O3 — CID 110077623

IUPAC3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(Br)c2)n(CCc2ccccc2)n1
InChIInChI=1S/C28H27BrN2O3/c1-2-3-16-34-27-13-12-22(28(32)33)18-24(27)25-19-26(21-10-7-11-23(29)17-21)31(30-25)15-14-20-8-5-4-6-9-20/h4-13,17-19H,2-3,14-16H2,1H3,(H,32,33)
InChIKeyZHTGBJALMXEXFK-UHFFFAOYSA-N
MW519.44 g/mol
LogP7.10
Rot. Bonds10

About 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid

3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid (PubChem CID 110077623) has the molecular formula C28H27BrN2O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid
PubChem CID110077623
Molecular FormulaC28H27BrN2O3
Molecular Weight519.44 g/mol
Exact Mass518.12
IUPAC Name3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(Br)c2)n(CCc2ccccc2)n1
InChIInChI=1S/C28H27BrN2O3/c1-2-3-16-34-27-13-12-22(28(32)33)18-24(27)25-19-26(21-10-7-11-23(29)17-21)31(30-25)15-14-20-8-5-4-6-9-20/h4-13,17-19H,2-3,14-16H2,1H3,(H,32,33)
InChIKeyZHTGBJALMXEXFK-UHFFFAOYSA-N
XLogP7.10
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 57.10
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

4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
CID 129457366
4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
CID 110076723
2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
CID 110161570
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
CID 110076737
4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
CID 110076714
4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124959672
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077414
3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid
CID 110166209
3-(3-bromophenyl)-4-methoxybenzoic acid
CID 115503797
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 129453632
4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid
CID 110166485

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid?
The IUPAC name of 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid (CID 110077623) is 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid.
What is the SMILES notation for 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid?
The canonical SMILES for 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid is CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(Br)c2)n(CCc2ccccc2)n1.
What is the InChIKey of 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid?
The InChIKey is ZHTGBJALMXEXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O3/c1-2-3-16-34-27-13-12-22(28(32)33)18-24(27)25-19-26(21-10-7-11-23(29)17-21)31(30-25)15-14-20-8-5-4-6-9-20/h4-13,17-19H,2-3,14-16H2,1H3,(H,32,33).
What are the key properties of 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid?
3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid has a molecular weight of 519.44 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid is sourced from PubChem (CID 110077623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).