4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine

C12H20BrN3O — CID 82870505

IUPAC4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
SMILESCn1ccc(CN2CCC(OCCBr)CC2)n1
InChIInChI=1S/C12H20BrN3O/c1-15-6-2-11(14-15)10-16-7-3-12(4-8-16)17-9-5-13/h2,6,12H,3-5,7-10H2,1H3
InChIKeyFQXFTMKIMFINPX-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.80
Rot. Bonds5

About 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine

4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine (PubChem CID 82870505) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
PubChem CID82870505
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
SMILESCn1ccc(CN2CCC(OCCBr)CC2)n1
InChIInChI=1S/C12H20BrN3O/c1-15-6-2-11(14-15)10-16-7-3-12(4-8-16)17-9-5-13/h2,6,12H,3-5,7-10H2,1H3
InChIKeyFQXFTMKIMFINPX-UHFFFAOYSA-N
XLogP1.80
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethoxy)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine
CID 82691245
4-bromo-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82871323
N-(cyclopropylmethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82870184
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82866663
4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 106838232
2-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 82868707
2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]pyrimidine
CID 82691618
2-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]-4-methoxy-6-methylpyridine
CID 82895985
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 82869947
4-(2-bromoethoxy)-1-propylpiperidine
CID 82691689
3-chloro-4-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 102960205
4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 82690876

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine (CID 82870505) is 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine is Cn1ccc(CN2CCC(OCCBr)CC2)n1.
What is the InChIKey of 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
The InChIKey is FQXFTMKIMFINPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-15-6-2-11(14-15)10-16-7-3-12(4-8-16)17-9-5-13/h2,6,12H,3-5,7-10H2,1H3.
What are the key properties of 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine?
4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine has a molecular weight of 302.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-1-[(1-methylpyrazol-3-yl)methyl]piperidine is sourced from PubChem (CID 82870505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).