tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate

C16H24BrN3O3 — CID 156512515

IUPACtert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(=O)c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br
InChIInChI=1S/C16H24BrN3O3/c1-10-13(17)14(11(2)21)18-20(10)12-6-8-19(9-7-12)15(22)23-16(3,4)5/h12H,6-9H2,1-5H3
InChIKeySNYVJDYRNBESRW-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 156512515) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID156512515
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Nametert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(=O)c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br
InChIInChI=1S/C16H24BrN3O3/c1-10-13(17)14(11(2)21)18-20(10)12-6-8-19(9-7-12)15(22)23-16(3,4)5/h12H,6-9H2,1-5H3
InChIKeySNYVJDYRNBESRW-UHFFFAOYSA-N
XLogP3.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate (CID 156512515) is tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate is CC(=O)c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1Br.
What is the InChIKey of tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is SNYVJDYRNBESRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-10-13(17)14(11(2)21)18-20(10)12-6-8-19(9-7-12)15(22)23-16(3,4)5/h12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 156512515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).