4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile

C13H10N4S — CID 163381241

IUPAC4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile
SMILESCc1n[nH]c(C)c1-c1cc(C#N)cc2scnc12
InChIInChI=1S/C13H10N4S/c1-7-12(8(2)17-16-7)10-3-9(5-14)4-11-13(10)15-6-18-11/h3-4,6H,1-2H3,(H,16,17)
InChIKeyXCLYKGISWZGLJG-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.17
Rot. Bonds1

About 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile

4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile (PubChem CID 163381241) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile
PubChem CID163381241
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile
SMILESCc1n[nH]c(C)c1-c1cc(C#N)cc2scnc12
InChIInChI=1S/C13H10N4S/c1-7-12(8(2)17-16-7)10-3-9(5-14)4-11-13(10)15-6-18-11/h3-4,6H,1-2H3,(H,16,17)
InChIKeyXCLYKGISWZGLJG-UHFFFAOYSA-N
XLogP3.17
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile (CID 163381241) is 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile is Cc1n[nH]c(C)c1-c1cc(C#N)cc2scnc12.
What is the InChIKey of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile?
The InChIKey is XCLYKGISWZGLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c1-7-12(8(2)17-16-7)10-3-9(5-14)4-11-13(10)15-6-18-11/h3-4,6H,1-2H3,(H,16,17).
What are the key properties of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile?
4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile has a molecular weight of 254.32 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 163381241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).