3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid

C17H13N3O3 — CID 54583581

IUPAC3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1
InChIInChI=1S/C17H13N3O3/c1-2-3-13(10-16(21)22)12-4-6-14(7-5-12)23-17-15(11-18)19-8-9-20-17/h4-9,13H,10H2,1H3,(H,21,22)
InChIKeyQPIICQXBXFBNLV-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.72
Rot. Bonds5

About 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid

3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid (PubChem CID 54583581) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid
PubChem CID54583581
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1
InChIInChI=1S/C17H13N3O3/c1-2-3-13(10-16(21)22)12-4-6-14(7-5-12)23-17-15(11-18)19-8-9-20-17/h4-9,13H,10H2,1H3,(H,21,22)
InChIKeyQPIICQXBXFBNLV-UHFFFAOYSA-N
XLogP2.72
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid (CID 54583581) is 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1.
What is the InChIKey of 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid?
The InChIKey is QPIICQXBXFBNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-2-3-13(10-16(21)22)12-4-6-14(7-5-12)23-17-15(11-18)19-8-9-20-17/h4-9,13H,10H2,1H3,(H,21,22).
What are the key properties of 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid?
3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyanopyrazin-2-yl)oxyphenyl]hex-4-ynoic acid is sourced from PubChem (CID 54583581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).