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

C13H11N3OS — CID 66022565

IUPAC2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
SMILESO=c1cc(C2CC2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C13H11N3OS/c17-12-7-10(8-5-6-8)15-16(12)13-14-9-3-1-2-4-11(9)18-13/h1-4,7-8,15H,5-6H2
InChIKeyNXFBHMNHBIADPR-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.65
Rot. Bonds2

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

2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one (PubChem CID 66022565) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
PubChem CID66022565
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
SMILESO=c1cc(C2CC2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C13H11N3OS/c17-12-7-10(8-5-6-8)15-16(12)13-14-9-3-1-2-4-11(9)18-13/h1-4,7-8,15H,5-6H2
InChIKeyNXFBHMNHBIADPR-UHFFFAOYSA-N
XLogP2.65
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 6925830
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
CID 17121587
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
5-amino-1-(1,3-benzothiazol-2-yl)pyrazolidin-3-one
CID 139227115
(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 70624053
2-(2-methyl-4,5-dihydroimidazol-1-yl)-1,3-benzothiazole
CID 15176220
2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916658
2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916659
1-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1,2,4-triazolidine-3,5-dione
CID 10451143

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one (CID 66022565) is 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one is O=c1cc(C2CC2)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one?
The InChIKey is NXFBHMNHBIADPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c17-12-7-10(8-5-6-8)15-16(12)13-14-9-3-1-2-4-11(9)18-13/h1-4,7-8,15H,5-6H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one has a molecular weight of 257.32 g/mol, XLogP of 2.65, 2 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-cyclopropyl-1H-pyrazol-3-one is sourced from PubChem (CID 66022565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).