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

C11H14BrN3O3 — CID 163295055

IUPACmethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-11(17)7-2-4-15(5-3-7)10(16)8-6-9(12)14-13-8/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyIPOGODNDJMAQMW-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.20
Rot. Bonds2

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

methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 163295055) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID163295055
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Namemethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-11(17)7-2-4-15(5-3-7)10(16)8-6-9(12)14-13-8/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyIPOGODNDJMAQMW-UHFFFAOYSA-N
XLogP1.20
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclaniliprole metabolite (YT-1327)
CID 165363159
methyl 1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
CID 43623364
1-(5-Bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylic acid
CID 163294913
1-(5-bromo-1H-pyrazole-3-carbonyl)-N-(4-methylcyclohexyl)piperidine-4-carboxamide
CID 163295262
1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylic acid
CID 163295287
5-bromo-1H-pyrazole-3-carbaldehyde;1-methylpiperidine-4-carboxylic acid
CID 163295765
tert-Butyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
CID 163295829
ethyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate
CID 163295923
Methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate
CID 163295988
Tert-butyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate
CID 169664308
5-bromo-N-(2-cyclopropyl-2-oxoethyl)-1H-pyrazole-3-carboxamide
CID 171660915
(5-bromo-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 175726981

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate (CID 163295055) is methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(Br)[nH]n2)CC1.
What is the InChIKey of methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is IPOGODNDJMAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-18-11(17)7-2-4-15(5-3-7)10(16)8-6-9(12)14-13-8/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate?
methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 316.16 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-1H-pyrazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 163295055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).