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

C20H15FN4OS — CID 136871253

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccccc1F)CC(=O)N2
InChIInChI=1S/C20H15FN4OS/c1-11-18-13(12-6-2-3-7-14(12)21)10-17(26)23-19(18)25(24-11)20-22-15-8-4-5-9-16(15)27-20/h2-9,13H,10H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyHGMWAJVJHBPNCQ-CYBMUJFWSA-N
MW378.43 g/mol
LogP4.40
Rot. Bonds2

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136871253) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136871253
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccccc1F)CC(=O)N2
InChIInChI=1S/C20H15FN4OS/c1-11-18-13(12-6-2-3-7-14(12)21)10-17(26)23-19(18)25(24-11)20-22-15-8-4-5-9-16(15)27-20/h2-9,13H,10H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyHGMWAJVJHBPNCQ-CYBMUJFWSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136828561
(4R)-4-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793559
(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
(4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909583
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893134
1-(1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964933
(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871220
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893139
(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-(1,3-benzothiazol-2-yl)-3-methyl-4-[2-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888127
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871223
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136871253) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccccc1F)CC(=O)N2.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HGMWAJVJHBPNCQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H15FN4OS/c1-11-18-13(12-6-2-3-7-14(12)21)10-17(26)23-19(18)25(24-11)20-22-15-8-4-5-9-16(15)27-20/h2-9,13H,10H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 378.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136871253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).