2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid

C22H21F3N2O2 — CID 10982289

IUPAC2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)cc2CC(=O)O)cc1
InChIInChI=1S/C22H21F3N2O2/c1-21(2,3)16-9-7-14(8-10-16)20-15(11-19(28)29)13-27(26-20)18-6-4-5-17(12-18)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,28,29)
InChIKeyXDOQKDJCNFLESJ-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.48
Rot. Bonds4

About 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid

2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid (PubChem CID 10982289) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
PubChem CID10982289
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)cc2CC(=O)O)cc1
InChIInChI=1S/C22H21F3N2O2/c1-21(2,3)16-9-7-14(8-10-16)20-15(11-19(28)29)13-27(26-20)18-6-4-5-17(12-18)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,28,29)
InChIKeyXDOQKDJCNFLESJ-UHFFFAOYSA-N
XLogP5.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-2-[3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 11784017
2-[3-(9H-fluoren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 11004574
2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 10972315
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-phenylacetamide
CID 11827067
2-[3-(9,10-dihydrophenanthren-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N,N-dimethylacetamide
CID 11081267
4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 155813475
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
CID 67048003
CID 67048003
[2-[4-[2-(dimethylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-9H-fluoren-9-yl] acetate
CID 10951429
2-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)acetic acid
CID 20542687
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid (CID 10982289) is 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid is CC(C)(C)c1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)cc2CC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The InChIKey is XDOQKDJCNFLESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-21(2,3)16-9-7-14(8-10-16)20-15(11-19(28)29)13-27(26-20)18-6-4-5-17(12-18)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid has a molecular weight of 402.42 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 10982289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).