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

C22H19F3N4O5 — CID 55509890

IUPACmethyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)cc1
InChIInChI=1S/C22H19F3N4O5/c1-33-17-12-29(16-5-3-4-14(10-16)22(23,24)25)28-19(17)21(32)27-15-8-6-13(7-9-15)20(31)26-11-18(30)34-2/h3-10,12H,11H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyWFIUWEBQLYUUFY-UHFFFAOYSA-N
MW476.41 g/mol
LogP3.05
Rot. Bonds7

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

methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 55509890) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate
PubChem CID55509890
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Namemethyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)cc1
InChIInChI=1S/C22H19F3N4O5/c1-33-17-12-29(16-5-3-4-14(10-16)22(23,24)25)28-19(17)21(32)27-15-8-6-13(7-9-15)20(31)26-11-18(30)34-2/h3-10,12H,11H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyWFIUWEBQLYUUFY-UHFFFAOYSA-N
XLogP3.05
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(ethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55802087
N-[4-(diethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622491
4-methoxy-N-(4-morpholin-4-ylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24621815
N-[4-(ethylsulfonylamino)-3-methylphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55947686
4-methoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55509923
N-(2-ethoxyphenyl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624365
N-[2-chloro-5-(propanoylamino)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55799392
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55577176
4-methoxy-1-phenyl-N-[4-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 55892920
N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55795979
4-methoxy-N-quinolin-8-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624522
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate (CID 55509890) is methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)cc1.
What is the InChIKey of methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is WFIUWEBQLYUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c1-33-17-12-29(16-5-3-4-14(10-16)22(23,24)25)28-19(17)21(32)27-15-8-6-13(7-9-15)20(31)26-11-18(30)34-2/h3-10,12H,11H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 476.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55509890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).