2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid

C33H27F3N2O4 — CID 22171107

IUPAC2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
SMILESCc1cccc(C(Cc2cc(-c3ccc(OCc4ccccc4)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)C(=O)O)c1
InChIInChI=1S/C33H27F3N2O4/c1-22-6-5-9-25(18-22)30(32(39)40)19-26-20-31(38(37-26)27-12-16-29(17-13-27)42-33(34,35)36)24-10-14-28(15-11-24)41-21-23-7-3-2-4-8-23/h2-18,20,30H,19,21H2,1H3,(H,39,40)
InChIKeyOGWACWZVJIRMMF-UHFFFAOYSA-N
MW572.58 g/mol
LogP7.74
Rot. Bonds10

About 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid

2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid (PubChem CID 22171107) has the molecular formula C33H27F3N2O4 and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
PubChem CID22171107
Molecular FormulaC33H27F3N2O4
Molecular Weight572.58 g/mol
Exact Mass572.19
IUPAC Name2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
SMILESCc1cccc(C(Cc2cc(-c3ccc(OCc4ccccc4)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)C(=O)O)c1
InChIInChI=1S/C33H27F3N2O4/c1-22-6-5-9-25(18-22)30(32(39)40)19-26-20-31(38(37-26)27-12-16-29(17-13-27)42-33(34,35)36)24-10-14-28(15-11-24)41-21-23-7-3-2-4-8-23/h2-18,20,30H,19,21H2,1H3,(H,39,40)
InChIKeyOGWACWZVJIRMMF-UHFFFAOYSA-N
XLogP7.74
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole
CID 141151504
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanamide
CID 142851628
3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 11743963
ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate
CID 23568904
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
CID 10368331
3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid
CID 10370933
[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid
CID 162579436
3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol
CID 141136451
methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate
CID 14871173
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid (CID 22171107) is 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid is Cc1cccc(C(Cc2cc(-c3ccc(OCc4ccccc4)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid?
The InChIKey is OGWACWZVJIRMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O4/c1-22-6-5-9-25(18-22)30(32(39)40)19-26-20-31(38(37-26)27-12-16-29(17-13-27)42-33(34,35)36)24-10-14-28(15-11-24)41-21-23-7-3-2-4-8-23/h2-18,20,30H,19,21H2,1H3,(H,39,40).
What are the key properties of 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid?
2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid has a molecular weight of 572.58 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 22171107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).