3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid

C29H26F4N2O3 — CID 58733831

IUPAC3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2CCc2ccccc2F)ccc1CCC(=O)O
InChIInChI=1S/C29H26F4N2O3/c1-19-16-25(13-6-20(19)8-15-28(36)37)38-18-22-17-35(24-11-9-23(10-12-24)29(31,32)33)34-27(22)14-7-21-4-2-3-5-26(21)30/h2-6,9-13,16-17H,7-8,14-15,18H2,1H3,(H,36,37)
InChIKeyKXMDYLJOODBGGM-UHFFFAOYSA-N
MW526.53 g/mol
LogP6.72
Rot. Bonds10

About 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid

3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (PubChem CID 58733831) has the molecular formula C29H26F4N2O3 and a molecular weight of 526.53 g/mol. Its IUPAC name is 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
PubChem CID58733831
Molecular FormulaC29H26F4N2O3
Molecular Weight526.53 g/mol
Exact Mass526.19
IUPAC Name3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2CCc2ccccc2F)ccc1CCC(=O)O
InChIInChI=1S/C29H26F4N2O3/c1-19-16-25(13-6-20(19)8-15-28(36)37)38-18-22-17-35(24-11-9-23(10-12-24)29(31,32)33)34-27(22)14-7-21-4-2-3-5-26(21)30/h2-6,9-13,16-17H,7-8,14-15,18H2,1H3,(H,36,37)
InChIKeyKXMDYLJOODBGGM-UHFFFAOYSA-N
XLogP6.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 3646870
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151
(1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol
CID 164623802
3-[4-[5-(4-Methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-phenylpyrazol-1-yl]propanoic acid
CID 4425299
4-[3-[1-(3-Cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid
CID 70686431
3-[5-[[4-(5-Fluoro-2-methylphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
CID 134805418
4-(4-Fluoro-2-(1-phenyl-5-(2-(trifluoromethyl)phenyl)-1h-pyrazol-3-yl)phenoxy)butanoic acid
CID 171102234
3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 977145
phenyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1341616
phenyl 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1342854
N,N-dimethyl-2-[3-(4-phenoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 11081101

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (CID 58733831) is 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2CCc2ccccc2F)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The InChIKey is KXMDYLJOODBGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O3/c1-19-16-25(13-6-20(19)8-15-28(36)37)38-18-22-17-35(24-11-9-23(10-12-24)29(31,32)33)34-27(22)14-7-21-4-2-3-5-26(21)30/h2-6,9-13,16-17H,7-8,14-15,18H2,1H3,(H,36,37).
What are the key properties of 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid has a molecular weight of 526.53 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2-(2-fluorophenyl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58733831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).