1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one

C24H23N3OS — CID 129051173

IUPAC1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one
SMILESCC(CCC(=O)c1cnn(-c2nc3ccccc3s2)c1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C24H23N3OS/c1-16(19-12-11-17-6-2-3-7-20(17)19)10-13-22(28)18-14-25-27(15-18)24-26-21-8-4-5-9-23(21)29-24/h2-9,14-16,19H,10-13H2,1H3/t16?,19-/m0/s1
InChIKeyKRICLWDMBSNNKQ-CVMIBEPCSA-N
MW401.54 g/mol
LogP5.81
Rot. Bonds6

About 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one

1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one (PubChem CID 129051173) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one
PubChem CID129051173
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one
SMILESCC(CCC(=O)c1cnn(-c2nc3ccccc3s2)c1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C24H23N3OS/c1-16(19-12-11-17-6-2-3-7-20(17)19)10-13-22(28)18-14-25-27(15-18)24-26-21-8-4-5-9-23(21)29-24/h2-9,14-16,19H,10-13H2,1H3/t16?,19-/m0/s1
InChIKeyKRICLWDMBSNNKQ-CVMIBEPCSA-N
XLogP5.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
CID 129050561
2-[1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 133423212
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one (CID 129051173) is 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one is CC(CCC(=O)c1cnn(-c2nc3ccccc3s2)c1)[C@@H]1CCc2ccccc21.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one?
The InChIKey is KRICLWDMBSNNKQ-CVMIBEPCSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-16(19-12-11-17-6-2-3-7-20(17)19)10-13-22(28)18-14-25-27(15-18)24-26-21-8-4-5-9-23(21)29-24/h2-9,14-16,19H,10-13H2,1H3/t16?,19-/m0/s1.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one?
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one has a molecular weight of 401.54 g/mol, XLogP of 5.81, 6 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]-4-[(1S)-2,3-dihydro-1H-inden-1-yl]pentan-1-one is sourced from PubChem (CID 129051173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).