7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one

C17H16N6O2 — CID 166213998

IUPAC7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one
SMILESCc1nn(C)cc1CCc1nc(-c2ccc3c(=O)[nH]cnc3c2)no1
InChIInChI=1S/C17H16N6O2/c1-10-12(8-23(2)21-10)4-6-15-20-16(22-25-15)11-3-5-13-14(7-11)18-9-19-17(13)24/h3,5,7-9H,4,6H2,1-2H3,(H,18,19,24)
InChIKeyDHJXUIMHWWYNFO-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.80
Rot. Bonds4

About 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one

7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one (PubChem CID 166213998) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one
PubChem CID166213998
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one
SMILESCc1nn(C)cc1CCc1nc(-c2ccc3c(=O)[nH]cnc3c2)no1
InChIInChI=1S/C17H16N6O2/c1-10-12(8-23(2)21-10)4-6-15-20-16(22-25-15)11-3-5-13-14(7-11)18-9-19-17(13)24/h3,5,7-9H,4,6H2,1-2H3,(H,18,19,24)
InChIKeyDHJXUIMHWWYNFO-UHFFFAOYSA-N
XLogP1.80
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
The IUPAC name of 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one (CID 166213998) is 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
The canonical SMILES for 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one is Cc1nn(C)cc1CCc1nc(-c2ccc3c(=O)[nH]cnc3c2)no1.
What is the InChIKey of 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
The InChIKey is DHJXUIMHWWYNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-10-12(8-23(2)21-10)4-6-15-20-16(22-25-15)11-3-5-13-14(7-11)18-9-19-17(13)24/h3,5,7-9H,4,6H2,1-2H3,(H,18,19,24).
What are the key properties of 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one?
7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one has a molecular weight of 336.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 166213998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).