(3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine

C13H20BrN3 — CID 134081391

IUPAC(3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine
SMILESCCc1nn(CC)c(/C=C2\CCCNC2)c1Br
InChIInChI=1S/C13H20BrN3/c1-3-11-13(14)12(17(4-2)16-11)8-10-6-5-7-15-9-10/h8,15H,3-7,9H2,1-2H3/b10-8+
InChIKeyMABBNKFDLGOBQA-CSKARUKUSA-N
MW298.23 g/mol
LogP2.99
Rot. Bonds3

About (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine

(3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine (PubChem CID 134081391) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine.

Molecular Properties

Compound Name(3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine
PubChem CID134081391
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name(3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine
SMILESCCc1nn(CC)c(/C=C2\CCCNC2)c1Br
InChIInChI=1S/C13H20BrN3/c1-3-11-13(14)12(17(4-2)16-11)8-10-6-5-7-15-9-10/h8,15H,3-7,9H2,1-2H3/b10-8+
InChIKeyMABBNKFDLGOBQA-CSKARUKUSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]piperidine
CID 79880296
1,3-diethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 84647059
(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine
CID 66245604
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylidene]cyclohexan-1-amine
CID 79880458
1-ethyl-3-methyl-5-(pyrrolidin-3-ylidenemethyl)pyrazole
CID 79879494
3-propylidenepiperidine
CID 66869836
(3E)-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylidene]cyclohexan-1-amine
CID 134081388
(4Z)-4-[(2-ethyl-5-methylpyrazol-3-yl)methylidene]azepane
CID 103983725
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylidene]piperidine
CID 79880289
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451628
(3E)-3-ethylidenepiperidine
CID 55298742
3-bromo-1-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 105487454

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine?
The IUPAC name of (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine (CID 134081391) is (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine.
What is the SMILES notation for (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine?
The canonical SMILES for (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine is CCc1nn(CC)c(/C=C2\CCCNC2)c1Br.
What is the InChIKey of (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine?
The InChIKey is MABBNKFDLGOBQA-CSKARUKUSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-3-11-13(14)12(17(4-2)16-11)8-10-6-5-7-15-9-10/h8,15H,3-7,9H2,1-2H3/b10-8+.
What are the key properties of (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine?
(3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine has a molecular weight of 298.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylidene]piperidine is sourced from PubChem (CID 134081391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).