2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one

C13H13N3OS — CID 776252

IUPAC2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C13H13N3OS/c1-2-5-9-8-12(17)16(15-9)13-14-10-6-3-4-7-11(10)18-13/h3-4,6-8,15H,2,5H2,1H3
InChIKeyBENHOTHZMXSMGT-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.73
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one (PubChem CID 776252) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one
PubChem CID776252
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C13H13N3OS/c1-2-5-9-8-12(17)16(15-9)13-14-10-6-3-4-7-11(10)18-13/h3-4,6-8,15H,2,5H2,1H3
InChIKeyBENHOTHZMXSMGT-UHFFFAOYSA-N
XLogP2.73
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one (CID 776252) is 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one is CCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is BENHOTHZMXSMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-5-9-8-12(17)16(15-9)13-14-10-6-3-4-7-11(10)18-13/h3-4,6-8,15H,2,5H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 259.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 776252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).