tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate

C14H20BrN3O3 — CID 163295829

IUPACtert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)9-4-6-18(7-5-9)12(19)10-8-11(15)17-16-10/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyYBJAJNFSMMEXET-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate

tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 163295829) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID163295829
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Nametert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)9-4-6-18(7-5-9)12(19)10-8-11(15)17-16-10/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyYBJAJNFSMMEXET-UHFFFAOYSA-N
XLogP2.37
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate (CID 163295829) is tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1.
What is the InChIKey of tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is YBJAJNFSMMEXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)9-4-6-18(7-5-9)12(19)10-8-11(15)17-16-10/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 358.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 163295829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).