(4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate

C14H11N3O2 — CID 2562877

IUPAC(4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C14H11N3O2/c1-10-7-17-13(8-16-10)14(18)19-9-12-4-2-11(6-15)3-5-12/h2-5,7-8H,9H2,1H3
InChIKeySQZHPPZEZRZPEC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.01
Rot. Bonds3

About (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate

(4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate (PubChem CID 2562877) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate
PubChem CID2562877
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name(4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C14H11N3O2/c1-10-7-17-13(8-16-10)14(18)19-9-12-4-2-11(6-15)3-5-12/h2-5,7-8H,9H2,1H3
InChIKeySQZHPPZEZRZPEC-UHFFFAOYSA-N
XLogP2.01
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate (CID 2562877) is (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2ccc(C#N)cc2)cn1.
What is the InChIKey of (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is SQZHPPZEZRZPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-10-7-17-13(8-16-10)14(18)19-9-12-4-2-11(6-15)3-5-12/h2-5,7-8H,9H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate?
(4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2562877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).