3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one

C12H16ClN3O2 — CID 90558978

IUPAC3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCCl)N1CCC(Oc2cnccn2)CC1
InChIInChI=1S/C12H16ClN3O2/c13-4-1-12(17)16-7-2-10(3-8-16)18-11-9-14-5-6-15-11/h5-6,9-10H,1-4,7-8H2
InChIKeyMFCQZGIHNMUYPR-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.48
Rot. Bonds4

About 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one

3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one (PubChem CID 90558978) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one
PubChem CID90558978
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCCl)N1CCC(Oc2cnccn2)CC1
InChIInChI=1S/C12H16ClN3O2/c13-4-1-12(17)16-7-2-10(3-8-16)18-11-9-14-5-6-15-11/h5-6,9-10H,1-4,7-8H2
InChIKeyMFCQZGIHNMUYPR-UHFFFAOYSA-N
XLogP1.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one (CID 90558978) is 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one is O=C(CCCl)N1CCC(Oc2cnccn2)CC1.
What is the InChIKey of 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one?
The InChIKey is MFCQZGIHNMUYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-4-1-12(17)16-7-2-10(3-8-16)18-11-9-14-5-6-15-11/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one?
3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one has a molecular weight of 269.73 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-pyrazin-2-yloxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90558978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).