tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate

C14H19F3N4O3 — CID 118526630

IUPACtert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H19F3N4O3/c1-13(2,3)24-12(23)20-6-4-19(5-7-20)11(22)21-9-10(8-18-21)14(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyDLKFSECQFKWFGM-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.42
Rot. Bonds

About tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate (PubChem CID 118526630) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
PubChem CID118526630
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Nametert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H19F3N4O3/c1-13(2,3)24-12(23)20-6-4-19(5-7-20)11(22)21-9-10(8-18-21)14(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyDLKFSECQFKWFGM-UHFFFAOYSA-N
XLogP2.42
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Shi-14
CID 118526667
Shi-13
CID 118526888
Shi-19
CID 118531075
Shi-20
CID 118531131
Shi-16
CID 118526607
Tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
CID 118526591
Tert-butyl 4-(4-cyanopyrazole-1-carbonyl)piperazine-1-carboxylate
CID 118526761
tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate
CID 118531127
Tert-butyl 4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226272
Piperazin-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526410
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]piperazin-1-yl]ethanone
CID 118526571
Morpholin-4-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate (CID 118526630) is tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is DLKFSECQFKWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-13(2,3)24-12(23)20-6-4-19(5-7-20)11(22)21-9-10(8-18-21)14(15,16)17/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 348.33 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).