2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid

C23H23F3N2O3 — CID 58071825

IUPAC2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C(C)Oc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H23F3N2O3/c1-14-21(12-22(29)30)15(2)28(27-14)13-17-4-6-18(7-5-17)16(3)31-20-10-8-19(9-11-20)23(24,25)26/h4-11,16H,12-13H2,1-3H3,(H,29,30)
InChIKeyKCXIKSBTDZITIB-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.33
Rot. Bonds7

About 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071825) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071825
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C(C)Oc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H23F3N2O3/c1-14-21(12-22(29)30)15(2)28(27-14)13-17-4-6-18(7-5-17)16(3)31-20-10-8-19(9-11-20)23(24,25)26/h4-11,16H,12-13H2,1-3H3,(H,29,30)
InChIKeyKCXIKSBTDZITIB-UHFFFAOYSA-N
XLogP5.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516251
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxy-3-fluoro-phenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
CID 516201
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516212
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propoxyphenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516214
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-butoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516215
2-[3-{4-[2-Ethyl-5-(4-isopropoxy-benzyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516218
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516223
(2R,3S)-2-[(3S,4S)-3-({4-[3-(4-Ethoxy-3-fluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516229
(2R,3R)-2-[(3S,4S)-3-[[4-[5-[(4-butoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516244
(2R,3R)-2-[(3S,4S)-3-({4-[3-(4-Ethoxy-3-fluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516255
1-[[2-[(2,4-Difluorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11406237
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071837

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071825) is 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(C(C)Oc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is KCXIKSBTDZITIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-14-21(12-22(29)30)15(2)28(27-14)13-17-4-6-18(7-5-17)16(3)31-20-10-8-19(9-11-20)23(24,25)26/h4-11,16H,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 432.44 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-[1-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).