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

C15H21BrF3N3O2 — CID 155376216

IUPACtert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1Br
InChIInChI=1S/C15H21BrF3N3O2/c1-9-11(16)12(15(17,18)19)22(20-9)10-5-7-21(8-6-10)13(23)24-14(2,3)4/h10H,5-8H2,1-4H3
InChIKeyULHDISFFXQMSGP-UHFFFAOYSA-N
MW412.25 g/mol
LogP4.54
Rot. Bonds1

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

tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155376216) has the molecular formula C15H21BrF3N3O2 and a molecular weight of 412.25 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155376216
Molecular FormulaC15H21BrF3N3O2
Molecular Weight412.25 g/mol
Exact Mass411.08
IUPAC Nametert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1Br
InChIInChI=1S/C15H21BrF3N3O2/c1-9-11(16)12(15(17,18)19)22(20-9)10-5-7-21(8-6-10)13(23)24-14(2,3)4/h10H,5-8H2,1-4H3
InChIKeyULHDISFFXQMSGP-UHFFFAOYSA-N
XLogP4.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 1242220
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
tert-Butyl 3-bromo-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 129949322
tert-butyl N-[(4-bromo-5-cyano-1-methyl-1H-pyrazol-3-yl)methyl]-N-methylcarbamate
CID 86696997
1-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-2-methylpiperidine
CID 2861566
tert-Butyl 4-(4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68317862
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 71204664
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 N-[[4-bromo-5-cyano-1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 89816423
tert-butyl 1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 90167554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 155376216) is tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1Br.
What is the InChIKey of tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ULHDISFFXQMSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF3N3O2/c1-9-11(16)12(15(17,18)19)22(20-9)10-5-7-21(8-6-10)13(23)24-14(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 412.25 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155376216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).