2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine

C13H17ClN6 — CID 68738196

IUPAC2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine
SMILESCC(c1cn[nH]c1)N1CCN(c2cnccn2)CC1Cl
InChIInChI=1S/C13H17ClN6/c1-10(11-6-17-18-7-11)20-5-4-19(9-12(20)14)13-8-15-2-3-16-13/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,17,18)
InChIKeyHQOOJMFXOPZGIW-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.65
Rot. Bonds3

About 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine

2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine (PubChem CID 68738196) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine.

Molecular Properties

Compound Name2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine
PubChem CID68738196
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine
SMILESCC(c1cn[nH]c1)N1CCN(c2cnccn2)CC1Cl
InChIInChI=1S/C13H17ClN6/c1-10(11-6-17-18-7-11)20-5-4-19(9-12(20)14)13-8-15-2-3-16-13/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,17,18)
InChIKeyHQOOJMFXOPZGIW-UHFFFAOYSA-N
XLogP1.65
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine?
The IUPAC name of 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine (CID 68738196) is 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine.
What is the SMILES notation for 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine?
The canonical SMILES for 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine is CC(c1cn[nH]c1)N1CCN(c2cnccn2)CC1Cl.
What is the InChIKey of 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine?
The InChIKey is HQOOJMFXOPZGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6/c1-10(11-6-17-18-7-11)20-5-4-19(9-12(20)14)13-8-15-2-3-16-13/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,17,18).
What are the key properties of 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine?
2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine has a molecular weight of 292.77 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]pyrazine is sourced from PubChem (CID 68738196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).