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

C26H19ClN4O2S — CID 136888109

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)c2cnn(-c3nc4ccccc4s3)c2N1
InChIInChI=1S/C26H19ClN4O2S/c27-18-9-5-16(6-10-18)15-33-19-11-7-17(8-12-19)20-13-24(32)30-25-21(20)14-28-31(25)26-29-22-3-1-2-4-23(22)34-26/h1-12,14,20H,13,15H2,(H,30,32)/t20-/m0/s1
InChIKeyWNNGDAKKIXOSME-FQEVSTJZSA-N
MW486.98 g/mol
LogP6.19
Rot. Bonds5

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136888109) has the molecular formula C26H19ClN4O2S and a molecular weight of 486.98 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136888109
Molecular FormulaC26H19ClN4O2S
Molecular Weight486.98 g/mol
Exact Mass486.09
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)c2cnn(-c3nc4ccccc4s3)c2N1
InChIInChI=1S/C26H19ClN4O2S/c27-18-9-5-16(6-10-18)15-33-19-11-7-17(8-12-19)20-13-24(32)30-25-21(20)14-28-31(25)26-29-22-3-1-2-4-23(22)34-26/h1-12,14,20H,13,15H2,(H,30,32)/t20-/m0/s1
InChIKeyWNNGDAKKIXOSME-FQEVSTJZSA-N
XLogP6.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732933
(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909446
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888105
(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909532
(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-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909551
1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732871
(4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792871
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732905
1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732907
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909385
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909489

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136888109) is (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-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-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)c2cnn(-c3nc4ccccc4s3)c2N1.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WNNGDAKKIXOSME-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H19ClN4O2S/c27-18-9-5-16(6-10-18)15-33-19-11-7-17(8-12-19)20-13-24(32)30-25-21(20)14-28-31(25)26-29-22-3-1-2-4-23(22)34-26/h1-12,14,20H,13,15H2,(H,30,32)/t20-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 486.98 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136888109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).