(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

C22H19BrN4O2S — CID 136793814

IUPAC(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
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1Br
InChIInChI=1S/C22H19BrN4O2S/c1-11-4-6-16-18(8-11)30-22(24-16)27-21-20(12(2)26-27)14(10-19(28)25-21)13-5-7-17(29-3)15(23)9-13/h4-9,14H,10H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyRJQBFCLWZTXBNE-AWEZNQCLSA-N
MW483.39 g/mol
LogP5.34
Rot. Bonds3

About (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

(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 (PubChem CID 136793814) has the molecular formula C22H19BrN4O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136793814
Molecular FormulaC22H19BrN4O2S
Molecular Weight483.39 g/mol
Exact Mass482.04
IUPAC Name(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
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1Br
InChIInChI=1S/C22H19BrN4O2S/c1-11-4-6-16-18(8-11)30-22(24-16)27-21-20(12(2)26-27)14(10-19(28)25-21)13-5-7-17(29-3)15(23)9-13/h4-9,14H,10H2,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyRJQBFCLWZTXBNE-AWEZNQCLSA-N
XLogP5.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
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
(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793732
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)-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
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
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871233
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136716343
(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)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758654
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871235

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1Br.
What is the InChIKey of (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?
The InChIKey is RJQBFCLWZTXBNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19BrN4O2S/c1-11-4-6-16-18(8-11)30-22(24-16)27-21-20(12(2)26-27)14(10-19(28)25-21)13-5-7-17(29-3)15(23)9-13/h4-9,14H,10H2,1-3H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136793814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).