4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine

C10H16BrN3 — CID 80680049

IUPAC4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCn1cc(CN2CCC(Br)CC2)cn1
InChIInChI=1S/C10H16BrN3/c1-13-7-9(6-12-13)8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3
InChIKeyGMQYNKSQTFEIGA-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.78
Rot. Bonds2

About 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine

4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine (PubChem CID 80680049) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
PubChem CID80680049
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCn1cc(CN2CCC(Br)CC2)cn1
InChIInChI=1S/C10H16BrN3/c1-13-7-9(6-12-13)8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3
InChIKeyGMQYNKSQTFEIGA-UHFFFAOYSA-N
XLogP1.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.78
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

4-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 103015270
N'-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboximidamide
CID 77038911
1-[(1-methylpyrazol-4-yl)methyl]-4-(1H-pyrazol-5-yl)piperidine
CID 95817555
1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
[4-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanamine
CID 114959813
1-[(1-methylpyrazol-4-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
CID 45205063
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922
1-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]pyrrole-2-carboxylic acid
CID 62716607
4-bromo-1-[(4-ethylphenyl)methyl]piperidine
CID 80679591
4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine
CID 80679343
(3S)-3-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 103885638
4-bromo-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82871323

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine (CID 80680049) is 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine is Cn1cc(CN2CCC(Br)CC2)cn1.
What is the InChIKey of 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The InChIKey is GMQYNKSQTFEIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c1-13-7-9(6-12-13)8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine has a molecular weight of 258.16 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 80680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).