[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone

C10H14ClN3O — CID 63395147

IUPAC[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCCC1CCl
InChIInChI=1S/C10H14ClN3O/c11-5-9-3-1-2-4-14(9)10(15)8-6-12-13-7-8/h6-7,9H,1-5H2,(H,12,13)
InChIKeyQKHZEDBLZUYLJM-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.64
Rot. Bonds2

About [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone

[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 63395147) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID63395147
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCCC1CCl
InChIInChI=1S/C10H14ClN3O/c11-5-9-3-1-2-4-14(9)10(15)8-6-12-13-7-8/h6-7,9H,1-5H2,(H,12,13)
InChIKeyQKHZEDBLZUYLJM-UHFFFAOYSA-N
XLogP1.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 116639948
1-(1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 43565596
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43565591
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
[2-(chloromethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122367
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170
(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107966335
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
[2-(chloromethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 63394223
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone (CID 63395147) is [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is QKHZEDBLZUYLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c11-5-9-3-1-2-4-14(9)10(15)8-6-12-13-7-8/h6-7,9H,1-5H2,(H,12,13).
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 227.69 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 63395147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).