6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one

C14H15N3O2S — CID 56785125

IUPAC6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C)n(CCSc2ccc3[nH]c(=O)oc3c2)n1
InChIInChI=1S/C14H15N3O2S/c1-9-7-10(2)17(16-9)5-6-20-11-3-4-12-13(8-11)19-14(18)15-12/h3-4,7-8H,5-6H2,1-2H3,(H,15,18)
InChIKeyUVOPTUMIRCEIEU-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.73
Rot. Bonds4

About 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one

6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one (PubChem CID 56785125) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one
PubChem CID56785125
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C)n(CCSc2ccc3[nH]c(=O)oc3c2)n1
InChIInChI=1S/C14H15N3O2S/c1-9-7-10(2)17(16-9)5-6-20-11-3-4-12-13(8-11)19-14(18)15-12/h3-4,7-8H,5-6H2,1-2H3,(H,15,18)
InChIKeyUVOPTUMIRCEIEU-UHFFFAOYSA-N
XLogP2.73
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one (CID 56785125) is 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one is Cc1cc(C)n(CCSc2ccc3[nH]c(=O)oc3c2)n1.
What is the InChIKey of 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is UVOPTUMIRCEIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-7-10(2)17(16-9)5-6-20-11-3-4-12-13(8-11)19-14(18)15-12/h3-4,7-8H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one?
6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 289.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 56785125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).