tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate

C15H24BrN3O2 — CID 170987412

IUPACtert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)c1nn(C2CCN(C(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C15H24BrN3O2/c1-10(2)13-12(16)9-19(17-13)11-6-7-18(8-11)14(20)21-15(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyGTLQVIYNUXUPBW-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 170987412) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID170987412
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Nametert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)c1nn(C2CCN(C(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C15H24BrN3O2/c1-10(2)13-12(16)9-19(17-13)11-6-7-18(8-11)14(20)21-15(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyGTLQVIYNUXUPBW-UHFFFAOYSA-N
XLogP3.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
CID 19005932
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 138734924
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate (CID 170987412) is tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)c1nn(C2CCN(C(=O)OC(C)(C)C)C2)cc1Br.
What is the InChIKey of tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is GTLQVIYNUXUPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-10(2)13-12(16)9-19(17-13)11-6-7-18(8-11)14(20)21-15(3,4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 358.28 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170987412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).