tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

C15H20BrF4N3O2 — CID 178043022

IUPACtert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2nc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H20BrF4N3O2/c1-13(2,3)25-12(24)22-6-4-14(17,5-7-22)9-23-10(15(18,19)20)8-11(16)21-23/h8H,4-7,9H2,1-3H3
InChIKeyWDPIBHDPOZDCOY-UHFFFAOYSA-N
MW430.24 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 178043022) has the molecular formula C15H20BrF4N3O2 and a molecular weight of 430.24 g/mol. Its IUPAC name is tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID178043022
Molecular FormulaC15H20BrF4N3O2
Molecular Weight430.24 g/mol
Exact Mass429.07
IUPAC Nametert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2nc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H20BrF4N3O2/c1-13(2,3)25-12(24)22-6-4-14(17,5-7-22)9-23-10(15(18,19)20)8-11(16)21-23/h8H,4-7,9H2,1-3H3
InChIKeyWDPIBHDPOZDCOY-UHFFFAOYSA-N
XLogP4.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-bromo-6,7-dihydropyrazolo[1,5-A]pyrazine-5(4H)-carboxylate
CID 71090280
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-Butyl 4-(4-bromo-5-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 75464923
Tert-butyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 144510726
Tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376216
Tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
Tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 166042010
Tert-butyl 4-(4-bromo-5-methylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 168080479
Tert-butyl 2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 168844056
Tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 168844423
tert-butyl N-[1-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]carbamate
CID 177906679
Tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 178042967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate (CID 178043022) is tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(Cn2nc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is WDPIBHDPOZDCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF4N3O2/c1-13(2,3)25-12(24)22-6-4-14(17,5-7-22)9-23-10(15(18,19)20)8-11(16)21-23/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 430.24 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178043022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).