tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate

C15H19BrFN3O2S — CID 166922788

IUPACtert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc(Br)sc3n2)[C@@H](F)C1
InChIInChI=1S/C15H19BrFN3O2S/c1-15(2,3)22-14(21)19-5-4-11(10(17)8-19)20-7-9-6-12(16)23-13(9)18-20/h6-7,10-11H,4-5,8H2,1-3H3/t10-,11?/m0/s1
InChIKeyCOMBJWOVBYSTJA-VUWPPUDQSA-N
MW404.31 g/mol
LogP4.38
Rot. Bonds1

About tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 166922788) has the molecular formula C15H19BrFN3O2S and a molecular weight of 404.31 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID166922788
Molecular FormulaC15H19BrFN3O2S
Molecular Weight404.31 g/mol
Exact Mass403.04
IUPAC Nametert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc(Br)sc3n2)[C@@H](F)C1
InChIInChI=1S/C15H19BrFN3O2S/c1-15(2,3)22-14(21)19-5-4-11(10(17)8-19)20-7-9-6-12(16)23-13(9)18-20/h6-7,10-11H,4-5,8H2,1-3H3/t10-,11?/m0/s1
InChIKeyCOMBJWOVBYSTJA-VUWPPUDQSA-N
XLogP4.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178073985
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 135344348
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178043054
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl (4R)-3-(3-amino-5-tert-butylpyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 164560307
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170257850

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate (CID 166922788) is tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3cc(Br)sc3n2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is COMBJWOVBYSTJA-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H19BrFN3O2S/c1-15(2,3)22-14(21)19-5-4-11(10(17)8-19)20-7-9-6-12(16)23-13(9)18-20/h6-7,10-11H,4-5,8H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 404.31 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 166922788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).