ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate

C20H24F3N5O3 — CID 56541312

IUPACethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24F3N5O3/c1-3-31-19(30)16-12-24-26(2)18(16)25-17(29)13-27-7-9-28(10-8-27)15-6-4-5-14(11-15)20(21,22)23/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,25,29)
InChIKeyGJZUHSSOQLFQKA-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.38
Rot. Bonds6

About ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate (PubChem CID 56541312) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
PubChem CID56541312
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Nameethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24F3N5O3/c1-3-31-19(30)16-12-24-26(2)18(16)25-17(29)13-27-7-9-28(10-8-27)15-6-4-5-14(11-15)20(21,22)23/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,25,29)
InChIKeyGJZUHSSOQLFQKA-UHFFFAOYSA-N
XLogP2.38
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541279
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 16603831
ethyl 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199150
methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199163
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
N-(4-butoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3229501
N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175
N-[2-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199190
N-(2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466887
ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56540930
ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541036
N-(4-acetylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;hydrochloride
CID 171700191

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate (CID 56541312) is ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The InChIKey is GJZUHSSOQLFQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-3-31-19(30)16-12-24-26(2)18(16)25-17(29)13-27-7-9-28(10-8-27)15-6-4-5-14(11-15)20(21,22)23/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,25,29).
What are the key properties of ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 56541312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).