1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile

C17H10FN3 — CID 25022596

IUPAC1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCc1cn2cc(C#N)cc2c(C#Cc2cccc(F)c2)n1
InChIInChI=1S/C17H10FN3/c1-12-10-21-11-14(9-19)8-17(21)16(20-12)6-5-13-3-2-4-15(18)7-13/h2-4,7-8,10-11H,1H3
InChIKeyQAAJIHDSMRMZAV-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.05
Rot. Bonds

About 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile

1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 25022596) has the molecular formula C17H10FN3 and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID25022596
Molecular FormulaC17H10FN3
Molecular Weight275.29 g/mol
Exact Mass275.09
IUPAC Name1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCc1cn2cc(C#N)cc2c(C#Cc2cccc(F)c2)n1
InChIInChI=1S/C17H10FN3/c1-12-10-21-11-14(9-19)8-17(21)16(20-12)6-5-13-3-2-4-15(18)7-13/h2-4,7-8,10-11H,1H3
InChIKeyQAAJIHDSMRMZAV-UHFFFAOYSA-N
XLogP3.05
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
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-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 25022596) is 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile is Cc1cn2cc(C#N)cc2c(C#Cc2cccc(F)c2)n1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is QAAJIHDSMRMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3/c1-12-10-21-11-14(9-19)8-17(21)16(20-12)6-5-13-3-2-4-15(18)7-13/h2-4,7-8,10-11H,1H3.
What are the key properties of 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile?
1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 275.29 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 25022596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).