methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate

C21H18F3N3O4 — CID 55722962

IUPACmethyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C21H18F3N3O4/c1-13-18(11-25-27(13)16-5-3-4-14(10-16)21(22,23)24)20(29)26-15-6-8-17(9-7-15)31-12-19(28)30-2/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyYOPOIVDVKIIALT-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate

methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate (PubChem CID 55722962) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate
PubChem CID55722962
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Namemethyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C21H18F3N3O4/c1-13-18(11-25-27(13)16-5-3-4-14(10-16)21(22,23)24)20(29)26-15-6-8-17(9-7-15)31-12-19(28)30-2/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyYOPOIVDVKIIALT-UHFFFAOYSA-N
XLogP4.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
N-(3,4-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18208842
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
5-methyl-N-[4-(propylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55893687
N-(4-bromo-3-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18267919
5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36704113
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55608984
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55674807
methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate
CID 56543548
5-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55700571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate (CID 55722962) is methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate?
The InChIKey is YOPOIVDVKIIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-13-18(11-25-27(13)16-5-3-4-14(10-16)21(22,23)24)20(29)26-15-6-8-17(9-7-15)31-12-19(28)30-2/h3-11H,12H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate?
methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate has a molecular weight of 433.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 55722962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).