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

C15H21F3N4O3 — CID 118526897

IUPACtert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)21-6-4-5-20(7-8-21)12(23)22-10-11(9-19-22)15(16,17)18/h9-10H,4-8H2,1-3H3
InChIKeyGXSATMXJUKODKW-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.81
Rot. Bonds

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

tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 118526897) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID118526897
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)21-6-4-5-20(7-8-21)12(23)22-10-11(9-19-22)15(16,17)18/h9-10H,4-8H2,1-3H3
InChIKeyGXSATMXJUKODKW-UHFFFAOYSA-N
XLogP2.81
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526728
[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526831
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
[4-(3-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526982
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526572
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
CID 159943252
azane;tert-butyl piperidine-1-carboxylate
CID 134583959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate (CID 118526897) is tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is GXSATMXJUKODKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)21-6-4-5-20(7-8-21)12(23)22-10-11(9-19-22)15(16,17)18/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.81, 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]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118526897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).