1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione

C17H14ClN3O3 — CID 18575017

IUPAC1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione
SMILESCOc1ccc(-n2ccn(Cc3ccncc3)c(=O)c2=O)cc1Cl
InChIInChI=1S/C17H14ClN3O3/c1-24-15-3-2-13(10-14(15)18)21-9-8-20(16(22)17(21)23)11-12-4-6-19-7-5-12/h2-10H,11H2,1H3
InChIKeyZVXZBFPSHWZEQX-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.10
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione

1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione (PubChem CID 18575017) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione
PubChem CID18575017
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione
SMILESCOc1ccc(-n2ccn(Cc3ccncc3)c(=O)c2=O)cc1Cl
InChIInChI=1S/C17H14ClN3O3/c1-24-15-3-2-13(10-14(15)18)21-9-8-20(16(22)17(21)23)11-12-4-6-19-7-5-12/h2-10H,11H2,1H3
InChIKeyZVXZBFPSHWZEQX-UHFFFAOYSA-N
XLogP2.10
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione (CID 18575017) is 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione is COc1ccc(-n2ccn(Cc3ccncc3)c(=O)c2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione?
The InChIKey is ZVXZBFPSHWZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-24-15-3-2-13(10-14(15)18)21-9-8-20(16(22)17(21)23)11-12-4-6-19-7-5-12/h2-10H,11H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione?
1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione has a molecular weight of 343.77 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-ylmethyl)pyrazine-2,3-dione is sourced from PubChem (CID 18575017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).