1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione

C15H17FN2O3 — CID 172906443

IUPAC1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
SMILESCCCCn1ccn(-c2ccc(OC)c(F)c2)c(=O)c1=O
InChIInChI=1S/C15H17FN2O3/c1-3-4-7-17-8-9-18(15(20)14(17)19)11-5-6-13(21-2)12(16)10-11/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyQIJKQUNEGPZYQV-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.95
Rot. Bonds5

About 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione

1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione (PubChem CID 172906443) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
PubChem CID172906443
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
SMILESCCCCn1ccn(-c2ccc(OC)c(F)c2)c(=O)c1=O
InChIInChI=1S/C15H17FN2O3/c1-3-4-7-17-8-9-18(15(20)14(17)19)11-5-6-13(21-2)12(16)10-11/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyQIJKQUNEGPZYQV-UHFFFAOYSA-N
XLogP1.95
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-4-methylpyrazine-2,3-dione
CID 172906025
1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
CID 172906014
1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]pyrazine-2,3-dione
CID 7286781
1-(3-fluorophenyl)-4-propylpyrazine-2,3-dione
CID 163349855
1-(3,4-difluorophenyl)-4-(2-methylpropyl)pyrazine-2,3-dione
CID 30566111
1-(3,4-dimethoxyphenyl)-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520485
2-[4-(3,4-dimethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 22520493
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917526
2-[4-(3-chloro-4-methoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 7286907
2-[4-(3,4-difluorophenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 7286883
1-(4-chloro-3-methylphenyl)-4-(2-methoxyethyl)pyrazine-2,3-dione
CID 172906128
1-(cyclopropylmethyl)-4-(3,4-difluorophenyl)pyrazine-2,3-dione
CID 163346803

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione (CID 172906443) is 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione is CCCCn1ccn(-c2ccc(OC)c(F)c2)c(=O)c1=O.
What is the InChIKey of 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
The InChIKey is QIJKQUNEGPZYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-3-4-7-17-8-9-18(15(20)14(17)19)11-5-6-13(21-2)12(16)10-11/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione has a molecular weight of 292.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 172906443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).