5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile

C16H17N3O2 — CID 852553

IUPAC5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile
SMILESCOc1ccc(-c2ncc(C#N)nc2C(C)C)cc1OC
InChIInChI=1S/C16H17N3O2/c1-10(2)15-16(18-9-12(8-17)19-15)11-5-6-13(20-3)14(7-11)21-4/h5-7,9-10H,1-4H3
InChIKeyPKLSHERMUIKFNL-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.16
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile

5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile (PubChem CID 852553) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile
PubChem CID852553
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile
SMILESCOc1ccc(-c2ncc(C#N)nc2C(C)C)cc1OC
InChIInChI=1S/C16H17N3O2/c1-10(2)15-16(18-9-12(8-17)19-15)11-5-6-13(20-3)14(7-11)21-4/h5-7,9-10H,1-4H3
InChIKeyPKLSHERMUIKFNL-UHFFFAOYSA-N
XLogP3.16
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile (CID 852553) is 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile is COc1ccc(-c2ncc(C#N)nc2C(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile?
The InChIKey is PKLSHERMUIKFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10(2)15-16(18-9-12(8-17)19-15)11-5-6-13(20-3)14(7-11)21-4/h5-7,9-10H,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile?
5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile is sourced from PubChem (CID 852553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).