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

C12H16BrN3O3 — CID 163295923

IUPACethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1
InChIInChI=1S/C12H16BrN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)11(17)9-7-10(13)15-14-9/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyPMXWTPCPOXWHJP-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.59
Rot. Bonds3

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

ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 163295923) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID163295923
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nameethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1
InChIInChI=1S/C12H16BrN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)11(17)9-7-10(13)15-14-9/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyPMXWTPCPOXWHJP-UHFFFAOYSA-N
XLogP1.59
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate (CID 163295923) is ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1.
What is the InChIKey of ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is PMXWTPCPOXWHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)11(17)9-7-10(13)15-14-9/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 163295923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).