4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione

C18H18N6O3 — CID 53005973

IUPAC4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
SMILESCC(C)Cn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccnn4C)n3)ccc21
InChIInChI=1S/C18H18N6O3/c1-10(2)9-24-13-5-4-11(8-12(13)20-16(25)18(24)26)15-21-17(27-22-15)14-6-7-19-23(14)3/h4-8,10H,9H2,1-3H3,(H,20,25)
InChIKeyMTXCYDQHQAEORT-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.80
Rot. Bonds4

About 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione

4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione (PubChem CID 53005973) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
PubChem CID53005973
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
SMILESCC(C)Cn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccnn4C)n3)ccc21
InChIInChI=1S/C18H18N6O3/c1-10(2)9-24-13-5-4-11(8-12(13)20-16(25)18(24)26)15-21-17(27-22-15)14-6-7-19-23(14)3/h4-8,10H,9H2,1-3H3,(H,20,25)
InChIKeyMTXCYDQHQAEORT-UHFFFAOYSA-N
XLogP1.80
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione (CID 53005973) is 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione is CC(C)Cn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccnn4C)n3)ccc21.
What is the InChIKey of 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The InChIKey is MTXCYDQHQAEORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-10(2)9-24-13-5-4-11(8-12(13)20-16(25)18(24)26)15-21-17(27-22-15)14-6-7-19-23(14)3/h4-8,10H,9H2,1-3H3,(H,20,25).
What are the key properties of 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione has a molecular weight of 366.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53005973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).