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

C23H20N4O2S — CID 136871271

IUPAC(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N4O2S/c1-3-12-29-16-10-8-15(9-11-16)17-13-20(28)25-22-21(17)14(2)26-27(22)23-24-18-6-4-5-7-19(18)30-23/h3-11,17H,1,12-13H2,2H3,(H,25,28)/t17-/m1/s1
InChIKeyHCYDJTATJPBHSF-QGZVFWFLSA-N
MW416.51 g/mol
LogP4.83
Rot. Bonds5

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

(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136871271) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136871271
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N4O2S/c1-3-12-29-16-10-8-15(9-11-16)17-13-20(28)25-22-21(17)14(2)26-27(22)23-24-18-6-4-5-7-19(18)30-23/h3-11,17H,1,12-13H2,2H3,(H,25,28)/t17-/m1/s1
InChIKeyHCYDJTATJPBHSF-QGZVFWFLSA-N
XLogP4.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871277
(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
1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889031
(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
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
2-[4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136758637
(4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758516
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893145
4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876855
(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)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909642

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136871271) is (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1.
What is the InChIKey of (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HCYDJTATJPBHSF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-3-12-29-16-10-8-15(9-11-16)17-13-20(28)25-22-21(17)14(2)26-27(22)23-24-18-6-4-5-7-19(18)30-23/h3-11,17H,1,12-13H2,2H3,(H,25,28)/t17-/m1/s1.
What are the key properties of (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 416.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136871271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).