tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate

C13H20BrN3O2 — CID 164920599

IUPACtert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1CC(n2cc(Br)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrN3O2/c1-9-5-11(17-7-10(14)6-15-17)8-16(9)12(18)19-13(2,3)4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyXTLYUIGIAXVBSD-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 164920599) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID164920599
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Nametert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1CC(n2cc(Br)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrN3O2/c1-9-5-11(17-7-10(14)6-15-17)8-16(9)12(18)19-13(2,3)4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyXTLYUIGIAXVBSD-UHFFFAOYSA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 178013506
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 135344348
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-(4-iodopyrazol-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77248319
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 164959148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate (CID 164920599) is tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate is CC1CC(n2cc(Br)cn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is XTLYUIGIAXVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9-5-11(17-7-10(14)6-15-17)8-16(9)12(18)19-13(2,3)4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164920599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).