5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine

C18H20N6 — CID 175627777

IUPAC5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine
SMILESC=C/C(=C\C=C/C)Cn1ccc2ncc(Nc3cc(C)[nH]n3)nc21
InChIInChI=1S/C18H20N6/c1-4-6-7-14(5-2)12-24-9-8-15-18(24)21-17(11-19-15)20-16-10-13(3)22-23-16/h4-11H,2,12H2,1,3H3,(H2,20,21,22,23)/b6-4-,14-7+
InChIKeyLXTOWFFZZDXKNT-HERXPTLBSA-N
MW320.40 g/mol
LogP3.89
Rot. Bonds6

About 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine

5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine (PubChem CID 175627777) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine.

Molecular Properties

Compound Name5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine
PubChem CID175627777
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine
SMILESC=C/C(=C\C=C/C)Cn1ccc2ncc(Nc3cc(C)[nH]n3)nc21
InChIInChI=1S/C18H20N6/c1-4-6-7-14(5-2)12-24-9-8-15-18(24)21-17(11-19-15)20-16-10-13(3)22-23-16/h4-11H,2,12H2,1,3H3,(H2,20,21,22,23)/b6-4-,14-7+
InChIKeyLXTOWFFZZDXKNT-HERXPTLBSA-N
XLogP3.89
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine?
The IUPAC name of 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine (CID 175627777) is 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine.
What is the SMILES notation for 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine?
The canonical SMILES for 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine is C=C/C(=C\C=C/C)Cn1ccc2ncc(Nc3cc(C)[nH]n3)nc21.
What is the InChIKey of 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine?
The InChIKey is LXTOWFFZZDXKNT-HERXPTLBSA-N. The full InChI is InChI=1S/C18H20N6/c1-4-6-7-14(5-2)12-24-9-8-15-18(24)21-17(11-19-15)20-16-10-13(3)22-23-16/h4-11H,2,12H2,1,3H3,(H2,20,21,22,23)/b6-4-,14-7+.
What are the key properties of 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine?
5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine has a molecular weight of 320.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyrazin-3-amine is sourced from PubChem (CID 175627777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).