2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid

C31H25ClN2O3 — CID 141234330

IUPAC2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid
SMILESCc1ccc(-c2cc(-c3ccccc3-c3cccc(OCC(=O)O)c3)nn2-c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C31H25ClN2O3/c1-20-10-11-23(16-21(20)2)30-18-29(33-34(30)25-14-12-24(32)13-15-25)28-9-4-3-8-27(28)22-6-5-7-26(17-22)37-19-31(35)36/h3-18H,19H2,1-2H3,(H,35,36)
InChIKeyBFURUCVODRPDPG-UHFFFAOYSA-N
MW509.01 g/mol
LogP7.61
Rot. Bonds7

About 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid

2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid (PubChem CID 141234330) has the molecular formula C31H25ClN2O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid
PubChem CID141234330
Molecular FormulaC31H25ClN2O3
Molecular Weight509.01 g/mol
Exact Mass508.16
IUPAC Name2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid
SMILESCc1ccc(-c2cc(-c3ccccc3-c3cccc(OCC(=O)O)c3)nn2-c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C31H25ClN2O3/c1-20-10-11-23(16-21(20)2)30-18-29(33-34(30)25-14-12-24(32)13-15-25)28-9-4-3-8-27(28)22-6-5-7-26(17-22)37-19-31(35)36/h3-18H,19H2,1-2H3,(H,35,36)
InChIKeyBFURUCVODRPDPG-UHFFFAOYSA-N
XLogP7.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bms-309403
CID 16122583
2-[3-[2-[1-(4-Chlorophenyl)-5-thiophen-2-ylpyrazol-3-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 49872404
2-[3-[2-[1-(4-Chlorophenyl)-5-thiophen-2-ylpyrazol-3-yl]phenyl]phenoxy]propanoic acid
CID 49872008
2-(2''-(1-(4-chlorophenyl)-5-(thiophen-2-yl)-1H-pyrazol-3-yl)biphenyl-3-yloxy)acetic acid
CID 49872007
2-(2''-(1-(4-chlorophenyl)-5-phenyl-1H-pyrazol-3-yl)biphenyl-3-yloxy)acetic acid
CID 49872405
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
2-((1-(2-Chlorophenyl)-5-(3-cyclopropoxyphenyl)-1H-pyrazol-3-yl)methoxy)-2-methylpropanoic acid
CID 134602985
2-[3-[2-(1,5-Diphenylpyrazol-3-yl)phenyl]phenoxy]acetic acid
CID 49871914
2-[3-[2-[1-(4-Chlorophenyl)-5-thiophen-2-ylpyrazol-3-yl]phenyl]phenoxy]butanoic acid
CID 49872009
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl)oxy)acetic acid
CID 73553418
[3-[2-(1,5-diphenyl-1H-pyrazol-3-yl)ethyl]phenoxy]acetic acid
CID 15068039
2-[3-[2-(5-Ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetate
CID 24916884

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid (CID 141234330) is 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid is Cc1ccc(-c2cc(-c3ccccc3-c3cccc(OCC(=O)O)c3)nn2-c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid?
The InChIKey is BFURUCVODRPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O3/c1-20-10-11-23(16-21(20)2)30-18-29(33-34(30)25-14-12-24(32)13-15-25)28-9-4-3-8-27(28)22-6-5-7-26(17-22)37-19-31(35)36/h3-18H,19H2,1-2H3,(H,35,36).
What are the key properties of 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid?
2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid has a molecular weight of 509.01 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 141234330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).