ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate

C22H21F3N4O4 — CID 38305639

IUPACethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3cccnc3OCC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H21F3N4O4/c1-3-32-21(31)18-12-28-29(14(18)2)17-8-6-15(7-9-17)19(30)27-11-16-5-4-10-26-20(16)33-13-22(23,24)25/h4-10,12H,3,11,13H2,1-2H3,(H,27,30)
InChIKeyJSBYBUMVTOYJSD-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.62
Rot. Bonds8

About ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 38305639) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID38305639
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Nameethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3cccnc3OCC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H21F3N4O4/c1-3-32-21(31)18-12-28-29(14(18)2)17-8-6-15(7-9-17)19(30)27-11-16-5-4-10-26-20(16)33-13-22(23,24)25/h4-10,12H,3,11,13H2,1-2H3,(H,27,30)
InChIKeyJSBYBUMVTOYJSD-UHFFFAOYSA-N
XLogP3.62
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55720294
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
4-(2-oxopiperidin-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 55614012
ethyl 5-methyl-1-[4-(1-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 55649826
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 71849193
ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
2-hydroxy-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37297652
3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37298392
ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55782932

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate (CID 38305639) is ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3cccnc3OCC(F)(F)F)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is JSBYBUMVTOYJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-3-32-21(31)18-12-28-29(14(18)2)17-8-6-15(7-9-17)19(30)27-11-16-5-4-10-26-20(16)33-13-22(23,24)25/h4-10,12H,3,11,13H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 462.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 38305639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).