1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H13BrCl2N4OS — CID 135876944

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccc(Br)cc3s2)c2c1C(c1ccc(Cl)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C20H13BrCl2N4OS/c1-9-18-12(10-2-4-13(22)14(23)6-10)8-17(28)25-19(18)27(26-9)20-24-15-5-3-11(21)7-16(15)29-20/h2-7,12H,8H2,1H3,(H,25,28)
InChIKeyACNRLAKIJKLNOX-UHFFFAOYSA-N
MW508.23 g/mol
LogP6.33
Rot. Bonds2

About 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135876944) has the molecular formula C20H13BrCl2N4OS and a molecular weight of 508.23 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135876944
Molecular FormulaC20H13BrCl2N4OS
Molecular Weight508.23 g/mol
Exact Mass505.94
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccc(Br)cc3s2)c2c1C(c1ccc(Cl)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C20H13BrCl2N4OS/c1-9-18-12(10-2-4-13(22)14(23)6-10)8-17(28)25-19(18)27(26-9)20-24-15-5-3-11(21)7-16(15)29-20/h2-7,12H,8H2,1H3,(H,25,28)
InChIKeyACNRLAKIJKLNOX-UHFFFAOYSA-N
XLogP6.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.23
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793608
(4R)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-6-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793598
(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-6-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793599
(4R)-1-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871237
(4R)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,6-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793876
(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793593
(4S)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793814
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758548
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
(4S)-4-(3-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793769
(4R)-4-(5-bromo-2-fluorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793759
1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876932

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135876944) is 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1C(c1ccc(Cl)c(Cl)c1)CC(=O)N2.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ACNRLAKIJKLNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N4OS/c1-9-18-12(10-2-4-13(22)14(23)6-10)8-17(28)25-19(18)27(26-9)20-24-15-5-3-11(21)7-16(15)29-20/h2-7,12H,8H2,1H3,(H,25,28).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 508.23 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135876944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).