2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone

C11H16ClN3O — CID 62224276

IUPAC2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
SMILESCn1cc(C(Cl)C(=O)N2CCCCC2)cn1
InChIInChI=1S/C11H16ClN3O/c1-14-8-9(7-13-14)10(12)11(16)15-5-3-2-4-6-15/h7-8,10H,2-6H2,1H3
InChIKeyQWDWIRPGVWAAJA-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.71
Rot. Bonds2

About 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone

2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone (PubChem CID 62224276) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
PubChem CID62224276
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
SMILESCn1cc(C(Cl)C(=O)N2CCCCC2)cn1
InChIInChI=1S/C11H16ClN3O/c1-14-8-9(7-13-14)10(12)11(16)15-5-3-2-4-6-15/h7-8,10H,2-6H2,1H3
InChIKeyQWDWIRPGVWAAJA-UHFFFAOYSA-N
XLogP1.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone (CID 62224276) is 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone is Cn1cc(C(Cl)C(=O)N2CCCCC2)cn1.
What is the InChIKey of 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone?
The InChIKey is QWDWIRPGVWAAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-14-8-9(7-13-14)10(12)11(16)15-5-3-2-4-6-15/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone?
2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone has a molecular weight of 241.72 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 62224276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).