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

C13H16BrF3N4O3 — CID 19479042

IUPACethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1
InChIInChI=1S/C13H16BrF3N4O3/c1-3-24-12(23)21-6-4-20(5-7-21)11(22)9-8(14)10(13(15,16)17)18-19(9)2/h3-7H2,1-2H3
InChIKeyMKNRIZFZUPXBTR-UHFFFAOYSA-N
MW413.19 g/mol
LogP2.12
Rot. Bonds2

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

ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 19479042) has the molecular formula C13H16BrF3N4O3 and a molecular weight of 413.19 g/mol. Its IUPAC name is ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID19479042
Molecular FormulaC13H16BrF3N4O3
Molecular Weight413.19 g/mol
Exact Mass412.04
IUPAC Nameethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1
InChIInChI=1S/C13H16BrF3N4O3/c1-3-24-12(23)21-6-4-20(5-7-21)11(22)9-8(14)10(13(15,16)17)18-19(9)2/h3-7H2,1-2H3
InChIKeyMKNRIZFZUPXBTR-UHFFFAOYSA-N
XLogP2.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 17020414
ethyl 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19279489
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480958
ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate
CID 110385030
4-bromo-1-methyl-N-morpholin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4767817
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 155980533
ethyl 4-(2-bromo-5-fluoropyridine-4-carbonyl)piperazine-1-carboxylate
CID 75447599
ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279135
ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279180

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (CID 19479042) is ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1.
What is the InChIKey of ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is MKNRIZFZUPXBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N4O3/c1-3-24-12(23)21-6-4-20(5-7-21)11(22)9-8(14)10(13(15,16)17)18-19(9)2/h3-7H2,1-2H3.
What are the key properties of ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 413.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 19479042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).