tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate

C14H22BrN3O2 — CID 68854097

IUPACtert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C14H22BrN3O2/c1-14(2,3)20-13(19)17-11-4-6-12(7-5-11)18-9-10(15)8-16-18/h8-9,11-12H,4-7H2,1-3H3,(H,17,19)
InChIKeyUFAQQVAJOYVNKQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate

tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate (PubChem CID 68854097) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate
PubChem CID68854097
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Nametert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C14H22BrN3O2/c1-14(2,3)20-13(19)17-11-4-6-12(7-5-11)18-9-10(15)8-16-18/h8-9,11-12H,4-7H2,1-3H3,(H,17,19)
InChIKeyUFAQQVAJOYVNKQ-UHFFFAOYSA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480278
tert-butyl N-[(1-cyclopentylpyrazol-4-yl)methyl]carbamate
CID 75505809
tert-butyl N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]carbamate
CID 99831339
tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate
CID 129281683
Tert-butyl 4-(4-bromo-3-fluoro-1H-pyrazol-1-YL)piperidine-1-carboxylate
CID 168167220
Tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 170625755
(R)-tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58293782
tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 67027251
Tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate
CID 67084539
N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate
CID 67195684
tert-butyl N-[1-[2-(4-bromopyrazol-1-yl)ethyl]piperidin-4-yl]carbamate
CID 68187769
tert-Butyl (4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)cyclohexyl)carbamate
CID 68850405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate (CID 68854097) is tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate?
The InChIKey is UFAQQVAJOYVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-14(2,3)20-13(19)17-11-4-6-12(7-5-11)18-9-10(15)8-16-18/h8-9,11-12H,4-7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate?
tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate has a molecular weight of 344.25 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-bromopyrazol-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 68854097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).