2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile

C21H19N5O3 — CID 170856292

IUPAC2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
SMILESCOc1ccc(C(C#N)c2cncc(N/N=C/c3ccccc3O)n2)cc1OC
InChIInChI=1S/C21H19N5O3/c1-28-19-8-7-14(9-20(19)29-2)16(10-22)17-12-23-13-21(25-17)26-24-11-15-5-3-4-6-18(15)27/h3-9,11-13,16,27H,1-2H3,(H,25,26)/b24-11+
InChIKeyFQKGIYDMITVVJO-BHGWPJFGSA-N
MW389.42 g/mol
LogP3.30
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile

2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile (PubChem CID 170856292) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
PubChem CID170856292
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
SMILESCOc1ccc(C(C#N)c2cncc(N/N=C/c3ccccc3O)n2)cc1OC
InChIInChI=1S/C21H19N5O3/c1-28-19-8-7-14(9-20(19)29-2)16(10-22)17-12-23-13-21(25-17)26-24-11-15-5-3-4-6-18(15)27/h3-9,11-13,16,27H,1-2H3,(H,25,26)/b24-11+
InChIKeyFQKGIYDMITVVJO-BHGWPJFGSA-N
XLogP3.30
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile (CID 170856292) is 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile is COc1ccc(C(C#N)c2cncc(N/N=C/c3ccccc3O)n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
The InChIKey is FQKGIYDMITVVJO-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-28-19-8-7-14(9-20(19)29-2)16(10-22)17-12-23-13-21(25-17)26-24-11-15-5-3-4-6-18(15)27/h3-9,11-13,16,27H,1-2H3,(H,25,26)/b24-11+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile?
2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile has a molecular weight of 389.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile is sourced from PubChem (CID 170856292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).