ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate

C20H23F3N4O3 — CID 19279432

IUPACethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nn1C
InChIInChI=1S/C20H23F3N4O3/c1-3-30-19(29)17-12-16(24-25(17)2)18(28)27-9-7-26(8-10-27)13-14-5-4-6-15(11-14)20(21,22)23/h4-6,11-12H,3,7-10,13H2,1-2H3
InChIKeyUPSFUSBTGFWNEV-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.57
Rot. Bonds5

About ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate

ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate (PubChem CID 19279432) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
PubChem CID19279432
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Nameethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nn1C
InChIInChI=1S/C20H23F3N4O3/c1-3-30-19(29)17-12-16(24-25(17)2)18(28)27-9-7-26(8-10-27)13-14-5-4-6-15(11-14)20(21,22)23/h4-6,11-12H,3,7-10,13H2,1-2H3
InChIKeyUPSFUSBTGFWNEV-UHFFFAOYSA-N
XLogP2.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 3-[(2-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843033
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
Methyl 5-(2-chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475684
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
Ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887281
diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
CID 14879869
Ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260938
Ethyl 6-(cyclohexylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260942

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate (CID 19279432) is ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nn1C.
What is the InChIKey of ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate?
The InChIKey is UPSFUSBTGFWNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-3-30-19(29)17-12-16(24-25(17)2)18(28)27-9-7-26(8-10-27)13-14-5-4-6-15(11-14)20(21,22)23/h4-6,11-12H,3,7-10,13H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate?
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate is sourced from PubChem (CID 19279432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).