1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone

C12H9N3OS — CID 129050561

IUPAC1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C12H9N3OS/c1-8(16)9-6-13-15(7-9)12-14-10-4-2-3-5-11(10)17-12/h2-7H,1H3
InChIKeyJWFNUKJBALMGOX-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.68
Rot. Bonds2

About 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone

1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone (PubChem CID 129050561) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
PubChem CID129050561
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C12H9N3OS/c1-8(16)9-6-13-15(7-9)12-14-10-4-2-3-5-11(10)17-12/h2-7H,1H3
InChIKeyJWFNUKJBALMGOX-UHFFFAOYSA-N
XLogP2.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129031655
1-(1,3-benzothiazol-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129051288
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methylphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129050602
1-(1,3-benzothiazol-2-yl)-N-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxamide
CID 129051251
1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129051125
1-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129031689
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129051290
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one
CID 129051173
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butan-1-one
CID 129051280
1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129051124
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-(6-fluoro-2,3-dihydro-1H-inden-1-yl)pentan-1-one
CID 145294522

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone (CID 129050561) is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone?
The InChIKey is JWFNUKJBALMGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-8(16)9-6-13-15(7-9)12-14-10-4-2-3-5-11(10)17-12/h2-7H,1H3.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone?
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone has a molecular weight of 243.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 129050561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).