1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile

C12H8N4OS — CID 104593321

IUPAC1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-n2sc3ccccc3c2=O)n1
InChIInChI=1S/C12H8N4OS/c1-15-7-8(6-13)11(14-15)16-12(17)9-4-2-3-5-10(9)18-16/h2-5,7H,1H3
InChIKeySDYRQMREJSBGSG-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.66
Rot. Bonds1

About 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile

1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile (PubChem CID 104593321) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile
PubChem CID104593321
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-n2sc3ccccc3c2=O)n1
InChIInChI=1S/C12H8N4OS/c1-15-7-8(6-13)11(14-15)16-12(17)9-4-2-3-5-10(9)18-16/h2-5,7H,1H3
InChIKeySDYRQMREJSBGSG-UHFFFAOYSA-N
XLogP1.66
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile (CID 104593321) is 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile is Cn1cc(C#N)c(-n2sc3ccccc3c2=O)n1.
What is the InChIKey of 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The InChIKey is SDYRQMREJSBGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c1-15-7-8(6-13)11(14-15)16-12(17)9-4-2-3-5-10(9)18-16/h2-5,7H,1H3.
What are the key properties of 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile?
1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile has a molecular weight of 256.29 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-oxo-1,2-benzothiazol-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 104593321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).