[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C22H21F3N4O4 — CID 46512209

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C22H21F3N4O4/c1-12-5-7-18(32-4)17(9-12)28-20(30)14(3)33-21(31)16-11-27-29(13(16)2)19-8-6-15(10-26-19)22(23,24)25/h5-11,14H,1-4H3,(H,28,30)
InChIKeyUJWMTQHETFLZFX-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.10
Rot. Bonds6

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 46512209) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID46512209
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C22H21F3N4O4/c1-12-5-7-18(32-4)17(9-12)28-20(30)14(3)33-21(31)16-11-27-29(13(16)2)19-8-6-15(10-26-19)22(23,24)25/h5-11,14H,1-4H3,(H,28,30)
InChIKeyUJWMTQHETFLZFX-UHFFFAOYSA-N
XLogP4.10
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512211
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512074
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545407
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31910794
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 18281059
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993770
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55418713
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 24520196
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 46512209) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is UJWMTQHETFLZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-12-5-7-18(32-4)17(9-12)28-20(30)14(3)33-21(31)16-11-27-29(13(16)2)19-8-6-15(10-26-19)22(23,24)25/h5-11,14H,1-4H3,(H,28,30).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 462.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46512209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).