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

C22H18Cl2N4O2S — CID 136716335

IUPAC(4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3c(Cl)cccc3Cl)sc2c1
InChIInChI=1S/C22H18Cl2N4O2S/c1-3-30-12-7-8-16-17(9-12)31-22(25-16)28-21-19(11(2)27-28)13(10-18(29)26-21)20-14(23)5-4-6-15(20)24/h4-9,13H,3,10H2,1-2H3,(H,26,29)/t13-/m1/s1
InChIKeyMHNBKZCYFAJCQD-CYBMUJFWSA-N
MW473.39 g/mol
LogP5.97
Rot. Bonds4

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

(4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136716335) has the molecular formula C22H18Cl2N4O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136716335
Molecular FormulaC22H18Cl2N4O2S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name(4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3c(Cl)cccc3Cl)sc2c1
InChIInChI=1S/C22H18Cl2N4O2S/c1-3-30-12-7-8-16-17(9-12)31-22(25-16)28-21-19(11(2)27-28)13(10-18(29)26-21)20-14(23)5-4-6-15(20)24/h4-9,13H,3,10H2,1-2H3,(H,26,29)/t13-/m1/s1
InChIKeyMHNBKZCYFAJCQD-CYBMUJFWSA-N
XLogP5.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(4S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793941
(4S)-4-(3,4-diethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758620
(4R)-4-(2-ethoxy-3-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758578
(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758665
(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
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758550
(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-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793859
(4R)-4-(3-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793560
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136716335) is (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3c(Cl)cccc3Cl)sc2c1.
What is the InChIKey of (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is MHNBKZCYFAJCQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S/c1-3-30-12-7-8-16-17(9-12)31-22(25-16)28-21-19(11(2)27-28)13(10-18(29)26-21)20-14(23)5-4-6-15(20)24/h4-9,13H,3,10H2,1-2H3,(H,26,29)/t13-/m1/s1.
What are the key properties of (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 473.39 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,6-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136716335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).