5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine

C16H18ClN3 — CID 171838933

IUPAC5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine
SMILESC/C=C\C=C(/C=C\CC)Cn1ccc2ncc(Cl)nc21
InChIInChI=1S/C16H18ClN3/c1-3-5-7-13(8-6-4-2)12-20-10-9-14-16(20)19-15(17)11-18-14/h3,5-11H,4,12H2,1-2H3/b5-3-,8-6-,13-7+
InChIKeyPNZUCYZGKVHYAO-ZDHGGEHDSA-N
MW287.79 g/mol
LogP4.55
Rot. Bonds5

About 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine

5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine (PubChem CID 171838933) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine
PubChem CID171838933
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine
SMILESC/C=C\C=C(/C=C\CC)Cn1ccc2ncc(Cl)nc21
InChIInChI=1S/C16H18ClN3/c1-3-5-7-13(8-6-4-2)12-20-10-9-14-16(20)19-15(17)11-18-14/h3,5-11H,4,12H2,1-2H3/b5-3-,8-6-,13-7+
InChIKeyPNZUCYZGKVHYAO-ZDHGGEHDSA-N
XLogP4.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine?
The IUPAC name of 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine (CID 171838933) is 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine?
The canonical SMILES for 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine is C/C=C\C=C(/C=C\CC)Cn1ccc2ncc(Cl)nc21.
What is the InChIKey of 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine?
The InChIKey is PNZUCYZGKVHYAO-ZDHGGEHDSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-3-5-7-13(8-6-4-2)12-20-10-9-14-16(20)19-15(17)11-18-14/h3,5-11H,4,12H2,1-2H3/b5-3-,8-6-,13-7+.
What are the key properties of 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine?
5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine has a molecular weight of 287.79 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-3-chloropyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 171838933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).