2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole

C20H15ClN4S — CID 12786995

IUPAC2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole
SMILESCc1nn(-c2ccccc2)c2nc(Cl)c(C3Nc4ccccc4S3)cc12
InChIInChI=1S/C20H15ClN4S/c1-12-14-11-15(20-22-16-9-5-6-10-17(16)26-20)18(21)23-19(14)25(24-12)13-7-3-2-4-8-13/h2-11,20,22H,1H3
InChIKeyLZRBPBSIISATKC-UHFFFAOYSA-N
MW378.89 g/mol
LogP5.60
Rot. Bonds2

About 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole

2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole (PubChem CID 12786995) has the molecular formula C20H15ClN4S and a molecular weight of 378.89 g/mol. Its IUPAC name is 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole
PubChem CID12786995
Molecular FormulaC20H15ClN4S
Molecular Weight378.89 g/mol
Exact Mass378.07
IUPAC Name2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole
SMILESCc1nn(-c2ccccc2)c2nc(Cl)c(C3Nc4ccccc4S3)cc12
InChIInChI=1S/C20H15ClN4S/c1-12-14-11-15(20-22-16-9-5-6-10-17(16)26-20)18(21)23-19(14)25(24-12)13-7-3-2-4-8-13/h2-11,20,22H,1H3
InChIKeyLZRBPBSIISATKC-UHFFFAOYSA-N
XLogP5.60
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.89
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 3942276
methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7745749
2-(5-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl)phenol
CID 139193360
6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 639716
(2R)-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 92935373
3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine
CID 4671441
(12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one
CID 135935747
1-(6-chloro-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]methanimine
CID 12786992
4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile
CID 126743745
3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 55148884
3-methyl-1,5-diphenylpyrazolo[3,4-d]pyrimidin-6-one
CID 645041
6-methyl-4-phenyl-12-pyridin-3-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one
CID 4677504

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole (CID 12786995) is 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole is Cc1nn(-c2ccccc2)c2nc(Cl)c(C3Nc4ccccc4S3)cc12.
What is the InChIKey of 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole?
The InChIKey is LZRBPBSIISATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4S/c1-12-14-11-15(20-22-16-9-5-6-10-17(16)26-20)18(21)23-19(14)25(24-12)13-7-3-2-4-8-13/h2-11,20,22H,1H3.
What are the key properties of 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole?
2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole has a molecular weight of 378.89 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 12786995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).