2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid

C20H18F3N3O2 — CID 23174530

IUPAC2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid
SMILESCc1cc(Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)cc(C)c1CC(=O)O
InChIInChI=1S/C20H18F3N3O2/c1-12-8-15(9-13(2)17(12)11-19(27)28)24-18-6-7-26(25-18)16-5-3-4-14(10-16)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyKKXRRGXJXQHNGH-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.88
Rot. Bonds5

About 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid

2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid (PubChem CID 23174530) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid
PubChem CID23174530
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid
SMILESCc1cc(Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)cc(C)c1CC(=O)O
InChIInChI=1S/C20H18F3N3O2/c1-12-8-15(9-13(2)17(12)11-19(27)28)24-18-6-7-26(25-18)16-5-3-4-14(10-16)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyKKXRRGXJXQHNGH-UHFFFAOYSA-N
XLogP4.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 10259079
4-[[Ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 59658042
N-(1-phenyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 75402634
2-[[1-(2,6-Difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid
CID 118335284
2-[2-[[3-[3-(Aminomethyl)-5-fluorophenyl]-5-[(1-methylpyrazol-3-yl)amino]benzoyl]amino]phenyl]acetic acid
CID 121347686
N-(1-phenylpyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 135315885
2-[3-methyl-5-(trifluoromethyl)phenyl]-N-(1-phenylpyrazol-3-yl)acetamide
CID 162072635
4-[4-[[3-(2-Fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid
CID 174529609
4-[4-[[3-(2-Fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
CID 174543576
2-[3-[4-[[3-(3,4-Difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid
CID 174543731
Methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate
CID 174543744
2-(4-amino-2,3-dimethylphenyl)-N-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 174835230

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid (CID 23174530) is 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid is Cc1cc(Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)cc(C)c1CC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid?
The InChIKey is KKXRRGXJXQHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-8-15(9-13(2)17(12)11-19(27)28)24-18-6-7-26(25-18)16-5-3-4-14(10-16)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid?
2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid has a molecular weight of 389.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 23174530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).