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

C20H17F3N3O2- — CID 23174529

IUPAC2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate
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)/p-1
InChIKeyKKXRRGXJXQHNGH-UHFFFAOYSA-M
MW388.37 g/mol
LogP3.54
Rot. Bonds5

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

2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate (PubChem CID 23174529) has the molecular formula C20H17F3N3O2- and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate
PubChem CID23174529
Molecular FormulaC20H17F3N3O2-
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate
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)/p-1
InChIKeyKKXRRGXJXQHNGH-UHFFFAOYSA-M
XLogP3.54
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,6-Dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid
CID 23174530
N-{1-[(4-amino-2-methylphenyl)methyl]-1H-pyrazol-3-yl}-2,6-difluorobenzamide
CID 59547916
N-{1-[(5-amino-2-methylphenyl)methyl]-1H-pyrazol-3-yl}-2,6-difluorobenzamide
CID 59548012
N-(1-phenyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 75402634
N-[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 118335285
Ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate
CID 118393132
2-[4-(dimethylamino)phenyl]-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560532
2-[2-[[3-[3-(Aminomethyl)-5-fluorophenyl]-5-[(1-methylpyrazol-3-yl)amino]benzoyl]amino]phenyl]acetic acid
CID 121347686
1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclopropane-1-carboxamide
CID 134596214
2-(2-fluorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 134596217
2-phenyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 135315738
2-phenyl-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 135315741

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate?
The IUPAC name of 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate (CID 23174529) is 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate?
The canonical SMILES for 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate 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]acetate?
The InChIKey is KKXRRGXJXQHNGH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate?
2-[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetate has a molecular weight of 388.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]acetate is sourced from PubChem (CID 23174529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).