1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol

C15H12Cl2N2O — CID 88662278

IUPAC1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1nccnc1C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O/c1-3-13(20)15-14(18-6-7-19-15)9(2)11-5-4-10(16)8-12(11)17/h1,4-9,13,20H,2H3
InChIKeyQQUYNXPBPRBBNA-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.60
Rot. Bonds3

About 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol

1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol (PubChem CID 88662278) has the molecular formula C15H12Cl2N2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol
PubChem CID88662278
Molecular FormulaC15H12Cl2N2O
Molecular Weight307.18 g/mol
Exact Mass306.03
IUPAC Name1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1nccnc1C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O/c1-3-13(20)15-14(18-6-7-19-15)9(2)11-5-4-10(16)8-12(11)17/h1,4-9,13,20H,2H3
InChIKeyQQUYNXPBPRBBNA-UHFFFAOYSA-N
XLogP3.60
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol?
The IUPAC name of 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol (CID 88662278) is 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol is C#CC(O)c1nccnc1C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol?
The InChIKey is QQUYNXPBPRBBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O/c1-3-13(20)15-14(18-6-7-19-15)9(2)11-5-4-10(16)8-12(11)17/h1,4-9,13,20H,2H3.
What are the key properties of 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol?
1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol has a molecular weight of 307.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2,4-dichlorophenyl)ethyl]pyrazin-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 88662278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).