3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

C12H19BrClN3 — CID 80679511

IUPAC3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCCC(Br)C2)c1Cl
InChIInChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-6-4-5-9(13)7-17/h9H,3-8H2,1-2H3
InChIKeyBZSCNVUPOQJBKG-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (PubChem CID 80679511) has the molecular formula C12H19BrClN3 and a molecular weight of 320.66 g/mol. Its IUPAC name is 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
PubChem CID80679511
Molecular FormulaC12H19BrClN3
Molecular Weight320.66 g/mol
Exact Mass319.05
IUPAC Name3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCCC(Br)C2)c1Cl
InChIInChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-6-4-5-9(13)7-17/h9H,3-8H2,1-2H3
InChIKeyBZSCNVUPOQJBKG-UHFFFAOYSA-N
XLogP3.00
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-3-ol
CID 107225981
4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80680393
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 80690615
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314492
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80674648
1-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]azetidin-3-yl]piperazine
CID 66197341
3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
CID 80691876
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine
CID 102936921
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681848
2-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339257

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The IUPAC name of 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (CID 80679511) is 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The canonical SMILES for 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is CCc1nn(C)c(CN2CCCC(Br)C2)c1Cl.
What is the InChIKey of 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The InChIKey is BZSCNVUPOQJBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN3/c1-3-10-12(14)11(16(2)15-10)8-17-6-4-5-9(13)7-17/h9H,3-8H2,1-2H3.
What are the key properties of 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine has a molecular weight of 320.66 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 80679511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).