tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate

C10H16BrN3O2 — CID 130876993

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate
SMILESCn1cc(Br)c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H16BrN3O2/c1-10(2,3)16-9(15)12-5-8-7(11)6-14(4)13-8/h6H,5H2,1-4H3,(H,12,15)
InChIKeyWRZMHXWRCZNOCQ-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate

tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate (PubChem CID 130876993) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate
PubChem CID130876993
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate
SMILESCn1cc(Br)c(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H16BrN3O2/c1-10(2,3)16-9(15)12-5-8-7(11)6-14(4)13-8/h6H,5H2,1-4H3,(H,12,15)
InChIKeyWRZMHXWRCZNOCQ-UHFFFAOYSA-N
XLogP2.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{4-bromo-3-[({[(methylamino)carbonyl]oxy}imino)methyl]-1H-pyrazol-1-yl}-2,2-dimethylpropan-1-one
CID 5807339
3-Bromo-6,7-dihydro-4H-pyrazolo(1,5-a)pyrazine-5-carboxylic acid tert-butyl ester
CID 72212688
tert-butyl ((5-bromo-1-methyl-1H-pyrazol-3-yl)methyl)carbamate
CID 155641229
[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate
CID 2727169
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-3-yl)methyl]carbamate
CID 121207408
tert-butyl N-((4-bromo-1-methyl-1H-pyrazol-5-yl)methyl)carbamate
CID 125511659
tert-butyl 3-bromo-6-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 130794219
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-5-yl)methyl]carbamate
CID 146082048
[(E)-(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 5807338
[(Z)-(4-bromo-1-methylpyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 6065683
[(E)-(4-bromo-1-methylpyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 9566303
(2S)-2-(4-bromo-3-methylpyrazol-1-yl)-N-propan-2-ylpropanamide
CID 40441239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate (CID 130876993) is tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate is Cn1cc(Br)c(CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate?
The InChIKey is WRZMHXWRCZNOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-10(2,3)16-9(15)12-5-8-7(11)6-14(4)13-8/h6H,5H2,1-4H3,(H,12,15).
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate?
tert-butyl N-[(4-bromo-1-methylpyrazol-3-yl)methyl]carbamate has a molecular weight of 290.16 g/mol, XLogP of 2.21, 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-bromo-1-methylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 130876993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).