2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole

C11H9N3S — CID 45076993

IUPAC2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCc1[nH]ncc1-c1nc2ccccc2s1
InChIInChI=1S/C11H9N3S/c1-7-8(6-12-14-7)11-13-9-4-2-3-5-10(9)15-11/h2-6H,1H3,(H,12,14)
InChIKeyPPOOTNRMCWWUBN-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.99
Rot. Bonds1

About 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole

2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 45076993) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID45076993
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCc1[nH]ncc1-c1nc2ccccc2s1
InChIInChI=1S/C11H9N3S/c1-7-8(6-12-14-7)11-13-9-4-2-3-5-10(9)15-11/h2-6H,1H3,(H,12,14)
InChIKeyPPOOTNRMCWWUBN-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole (CID 45076993) is 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole is Cc1[nH]ncc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is PPOOTNRMCWWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-7-8(6-12-14-7)11-13-9-4-2-3-5-10(9)15-11/h2-6H,1H3,(H,12,14).
What are the key properties of 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 215.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 45076993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).