tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate

C12H17Br2N3O2 — CID 168965652

IUPACtert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)cc2Br)C1
InChIInChI=1S/C12H17Br2N3O2/c1-12(2,3)19-11(18)16-5-4-8(7-16)17-10(14)6-9(13)15-17/h6,8H,4-5,7H2,1-3H3
InChIKeyHMNYVKJWKVYNKX-UHFFFAOYSA-N
MW395.10 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 168965652) has the molecular formula C12H17Br2N3O2 and a molecular weight of 395.10 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID168965652
Molecular FormulaC12H17Br2N3O2
Molecular Weight395.10 g/mol
Exact Mass392.97
IUPAC Nametert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)cc2Br)C1
InChIInChI=1S/C12H17Br2N3O2/c1-12(2,3)19-11(18)16-5-4-8(7-16)17-10(14)6-9(13)15-17/h6,8H,4-5,7H2,1-3H3
InChIKeyHMNYVKJWKVYNKX-UHFFFAOYSA-N
XLogP3.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 155820250
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
Tert-butyl 4-(3-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
CID 163425669
(R)-tert-butyl((1-(3-bromo-1-methyl-1H-pyrazol-5-yl)pyrrolidin-2-yl)methyl)(methyl)carbamate
CID 118690668
Tert-butyl 4-(3,5-dibromopyrazol-1-yl)piperidine-1-carboxylate
CID 156512513
Tert-butyl 6-(3,5-dibromo-1H-pyrazol-1-YL)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792198
tert-butyl (2R,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 162381300
tert-butyl (3S)-3-(3,5-dibromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 162381487
tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 164780080
tert-butyl (2S,4S)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164780103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate (CID 168965652) is tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(Br)cc2Br)C1.
What is the InChIKey of tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is HMNYVKJWKVYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2N3O2/c1-12(2,3)19-11(18)16-5-4-8(7-16)17-10(14)6-9(13)15-17/h6,8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 395.10 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168965652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).