[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C22H20F3N3O4 — CID 55511006

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H20F3N3O4/c1-27(12-15-7-4-3-5-8-15)19(29)14-32-21(30)20-18(31-2)13-28(26-20)17-10-6-9-16(11-17)22(23,24)25/h3-11,13H,12,14H2,1-2H3
InChIKeyGQVJCKWCBKZCMV-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.72
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 55511006) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID55511006
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H20F3N3O4/c1-27(12-15-7-4-3-5-8-15)19(29)14-32-21(30)20-18(31-2)13-28(26-20)17-10-6-9-16(11-17)22(23,24)25/h3-11,13H,12,14H2,1-2H3
InChIKeyGQVJCKWCBKZCMV-UHFFFAOYSA-N
XLogP3.72
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)methyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 18272683
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644229
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644203
N-(2-ethoxyphenyl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624365
4-methoxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55897553
N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55795979
4-hydroxy-1-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 166225003
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622406
4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 56577484
N-(1-benzylpiperidin-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55655458
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55577176

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 55511006) is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is GQVJCKWCBKZCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-27(12-15-7-4-3-5-8-15)19(29)14-32-21(30)20-18(31-2)13-28(26-20)17-10-6-9-16(11-17)22(23,24)25/h3-11,13H,12,14H2,1-2H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 447.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55511006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).