tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate

C12H18BrN3O2 — CID 67027735

IUPACtert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h6-7,10H,4-5,8H2,1-3H3
InChIKeyJCPSQLNKHVGZJG-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 67027735) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID67027735
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Nametert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h6-7,10H,4-5,8H2,1-3H3
InChIKeyJCPSQLNKHVGZJG-UHFFFAOYSA-N
XLogP2.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480278
1-Boc-4-bromopyrazole
CID 45789723
tert-Butyl 3-(4-amino-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 46738147
tert-Butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 50986398
(S)-(1-(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)-1H-pyrazol-4-yl)boronic acid pinacol ester
CID 57812584
tert-butyl 4-((4-bromo-1H-pyrazol-1-yl)methyl)piperidine-1-carboxylate
CID 67084521
(R)-(1-(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)-1H-pyrazol-4-yl)boronic acid pinacol ester
CID 67402459
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
tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 126829238
tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate
CID 86729210
Tert-butyl 3-fluoro-4-(4-iodopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 89814846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate (CID 67027735) is tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Br)cn2)C1.
What is the InChIKey of tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is JCPSQLNKHVGZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 316.20 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67027735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).