tert-butyl 3-bromopyrazole-1-carboxylate

C8H11BrN2O2 — CID 118988885

IUPACtert-butyl 3-bromopyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Br)n1
InChIInChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)11-5-4-6(9)10-11/h4-5H,1-3H3
InChIKeyYFEMLWSJXURDIH-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.43
Rot. Bonds

About tert-butyl 3-bromopyrazole-1-carboxylate

tert-butyl 3-bromopyrazole-1-carboxylate (PubChem CID 118988885) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is tert-butyl 3-bromopyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromopyrazole-1-carboxylate
PubChem CID118988885
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Nametert-butyl 3-bromopyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(Br)n1
InChIInChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)11-5-4-6(9)10-11/h4-5H,1-3H3
InChIKeyYFEMLWSJXURDIH-UHFFFAOYSA-N
XLogP2.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Boc-pyrazole
CID 14499414
1-Boc-4-bromopyrazole
CID 45789723
1-tert-Butoxycarbonyl-3-iodo-1H-pyrazole
CID 46738027
1H-Pyrazole-5-boronic acid, N1-BOC protected
CID 46738924
tert-butyl 4-(bromomethyl)-1H-pyrazole-1-carboxylate
CID 58066672
tert-butyl 4-(3-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68523095
tert-butyl 3-(3-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 155820250
1H-Pyrazole-1-carboxylic acid, ethyl ester
CID 3482537
1-(1-Boc-3-azetidinyl)-5-bromopyrazole
CID 156027988
tert-butyl 3-(3-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 165676998
tert-butyl 3-(5-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 165803837
(1,1,1-Trifluoro-2-methylpropan-2-yl) pyrazole-1-carboxylate
CID 153410479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromopyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromopyrazole-1-carboxylate (CID 118988885) is tert-butyl 3-bromopyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromopyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromopyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(Br)n1.
What is the InChIKey of tert-butyl 3-bromopyrazole-1-carboxylate?
The InChIKey is YFEMLWSJXURDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)11-5-4-6(9)10-11/h4-5H,1-3H3.
What are the key properties of tert-butyl 3-bromopyrazole-1-carboxylate?
tert-butyl 3-bromopyrazole-1-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromopyrazole-1-carboxylate is sourced from PubChem (CID 118988885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).