3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid

C27H21Cl2F3N2O3 — CID 59984400

IUPAC3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1ccc(Cn2nc(CC(C(=O)O)c3ccccc3C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H21Cl2F3N2O3/c1-37-19-9-6-16(7-10-19)15-34-25(17-8-11-23(28)24(29)12-17)14-18(33-34)13-21(26(35)36)20-4-2-3-5-22(20)27(30,31)32/h2-12,14,21H,13,15H2,1H3,(H,35,36)
InChIKeyHDTJGJQPADEDTR-UHFFFAOYSA-N
MW549.38 g/mol
LogP7.34
Rot. Bonds8

About 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid

3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 59984400) has the molecular formula C27H21Cl2F3N2O3 and a molecular weight of 549.38 g/mol. Its IUPAC name is 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID59984400
Molecular FormulaC27H21Cl2F3N2O3
Molecular Weight549.38 g/mol
Exact Mass548.09
IUPAC Name3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1ccc(Cn2nc(CC(C(=O)O)c3ccccc3C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H21Cl2F3N2O3/c1-37-19-9-6-16(7-10-19)15-34-25(17-8-11-23(28)24(29)12-17)14-18(33-34)13-21(26(35)36)20-4-2-3-5-22(20)27(30,31)32/h2-12,14,21H,13,15H2,1H3,(H,35,36)
InChIKeyHDTJGJQPADEDTR-UHFFFAOYSA-N
XLogP7.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid
CID 59984388
3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 59984404
[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
CID 67566503
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
[2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol
CID 118141958
2-(2-bromophenyl)-3-(4-methoxyphenyl)propanoic acid
CID 79439722
3-(3,4-dichlorophenyl)-2-(2-fluorophenyl)propanoic acid
CID 79439713
1-[5-[1-benzyl-3-(4-methoxyphenyl)pyrazol-5-yl]-2-(4-chlorophenyl)oxadiazol-3-yl]ethanone
CID 141429120
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
CID 10368331
3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid
CID 162579436

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid (CID 59984400) is 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid is COc1ccc(Cn2nc(CC(C(=O)O)c3ccccc3C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is HDTJGJQPADEDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N2O3/c1-37-19-9-6-16(7-10-19)15-34-25(17-8-11-23(28)24(29)12-17)14-18(33-34)13-21(26(35)36)20-4-2-3-5-22(20)27(30,31)32/h2-12,14,21H,13,15H2,1H3,(H,35,36).
What are the key properties of 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid?
3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 549.38 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 59984400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).