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

C22H21F3N2O3 — CID 58071667

IUPAC2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(COc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H21F3N2O3/c1-14-20(11-21(28)29)15(2)27(26-14)12-16-3-5-17(6-4-16)13-30-19-9-7-18(8-10-19)22(23,24)25/h3-10H,11-13H2,1-2H3,(H,28,29)
InChIKeyZCRPUGKJUDFCME-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.77
Rot. Bonds7

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

2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071667) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071667
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(COc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H21F3N2O3/c1-14-20(11-21(28)29)15(2)27(26-14)12-16-3-5-17(6-4-16)13-30-19-9-7-18(8-10-19)22(23,24)25/h3-10H,11-13H2,1-2H3,(H,28,29)
InChIKeyZCRPUGKJUDFCME-UHFFFAOYSA-N
XLogP4.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.77
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
(Z)-Fenpyroximate (free acid)
CID 101126861
(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-[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
1-[[5-Bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11476911
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071837
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151
3-[4-[[4-[[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 168282466
4-((3-cyclohexyl-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzoic acid
CID 53323247
2-[5-Methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
CID 67607503

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071667) is 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(COc3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is ZCRPUGKJUDFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-14-20(11-21(28)29)15(2)27(26-14)12-16-3-5-17(6-4-16)13-30-19-9-7-18(8-10-19)22(23,24)25/h3-10H,11-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 418.42 g/mol, XLogP of 4.77, 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-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).