2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine

C₁₂H₁₃ClN₄ — CID 121212324

About 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine

2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine (PubChem CID 121212324) has the molecular formula C₁₂H₁₃ClN₄ and a molecular weight of 248.72 g/mol. Its IUPAC name is 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine.

Molecular Properties

• Compound Name: 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine
• PubChem CID: 121212324
• Molecular Formula: C₁₂H₁₃ClN₄
• Molecular Weight: 248.72 g/mol
• Exact Mass: 248.08
• IUPAC Name: 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine
• SMILES: ClCCc1c(-c2cnccn2)n[nH]c1C1CC1
• InChI: InChI=1S/C12H13ClN4/c13-4-3-9-11(8-1-2-8)16-17-12(9)10-7-14-5-6-15-10/h5-8H,1-4H2,(H,16,17)
• InChIKey: RWDXYNSZOCJECN-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.72
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine?

The IUPAC name of 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine (CID 121212324) is 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine.

What is the SMILES notation for 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine?

The canonical SMILES for 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine is ClCCc1c(-c2cnccn2)n[nH]c1C1CC1.

What is the InChIKey of 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine?

The InChIKey is RWDXYNSZOCJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-4-3-9-11(8-1-2-8)16-17-12(9)10-7-14-5-6-15-10/h5-8H,1-4H2,(H,16,17).

What are the key properties of 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine?

2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine has a molecular weight of 248.72 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine is sourced from PubChem (CID 121212324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121212324 — identifiers, structure, computed properties (public domain)

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