N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate

C15H25BrN4O2 — CID 67195684

IUPACN-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate
SMILESCC(C)(C)[N+]1(CCn2cc(Br)cn2)CCC(NC(=O)[O-])CC1
InChIInChI=1S/C15H25BrN4O2/c1-15(2,3)20(9-6-19-11-12(16)10-17-19)7-4-13(5-8-20)18-14(21)22/h10-11,13,18H,4-9H2,1-3H3
InChIKeyUYKDNJVYBGQSSK-UHFFFAOYSA-N
MW373.30 g/mol
LogP1.36
Rot. Bonds4

About N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate

N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate (PubChem CID 67195684) has the molecular formula C15H25BrN4O2 and a molecular weight of 373.30 g/mol. Its IUPAC name is N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate.

Molecular Properties

Compound NameN-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate
PubChem CID67195684
Molecular FormulaC15H25BrN4O2
Molecular Weight373.30 g/mol
Exact Mass372.12
IUPAC NameN-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate
SMILESCC(C)(C)[N+]1(CCn2cc(Br)cn2)CCC(NC(=O)[O-])CC1
InChIInChI=1S/C15H25BrN4O2/c1-15(2,3)20(9-6-19-11-12(16)10-17-19)7-4-13(5-8-20)18-14(21)22/h10-11,13,18H,4-9H2,1-3H3
InChIKeyUYKDNJVYBGQSSK-UHFFFAOYSA-N
XLogP1.36
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480278
tert-butyl N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]carbamate
CID 99831339
ethyl 4-{[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}piperidine-1-carboxylate
CID 50970753
[[2-(4-bromopyrazol-1-yl)-2-methylpropylidene]amino] N-methylcarbamate
CID 54502863
(R)-tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58293782
4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 67027251
tert-butyl (2S)-2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 67084421
Tert-butyl 2-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 67084422
Tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate
CID 67084539
1-[4-(4-Bromo-pyrazol-1-yl)-piperidin-1-yl]-2-dimethylamino-ethanone
CID 67084679
[1-[2-(4-Bromopyrazol-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 68162251

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate?
The IUPAC name of N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate (CID 67195684) is N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate.
What is the SMILES notation for N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate?
The canonical SMILES for N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate is CC(C)(C)[N+]1(CCn2cc(Br)cn2)CCC(NC(=O)[O-])CC1.
What is the InChIKey of N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate?
The InChIKey is UYKDNJVYBGQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O2/c1-15(2,3)20(9-6-19-11-12(16)10-17-19)7-4-13(5-8-20)18-14(21)22/h10-11,13,18H,4-9H2,1-3H3.
What are the key properties of N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate?
N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate has a molecular weight of 373.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-bromopyrazol-1-yl)ethyl]-1-tert-butylpiperidin-1-ium-4-yl]carbamate is sourced from PubChem (CID 67195684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).