(4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C23H24ClN3O2 — CID 136759678

IUPAC(4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1cccc(Cl)c1C
InChIInChI=1S/C23H24ClN3O2/c1-3-4-12-29-21-11-6-5-8-16(21)17-13-22(28)26-23-18(17)14-25-27(23)20-10-7-9-19(24)15(20)2/h5-11,14,17H,3-4,12-13H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyFXQONSCCSJGTTK-QGZVFWFLSA-N
MW409.92 g/mol
LogP5.49
Rot. Bonds6

About (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136759678) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136759678
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1cccc(Cl)c1C
InChIInChI=1S/C23H24ClN3O2/c1-3-4-12-29-21-11-6-5-8-16(21)17-13-22(28)26-23-18(17)14-25-27(23)20-10-7-9-19(24)15(20)2/h5-11,14,17H,3-4,12-13H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyFXQONSCCSJGTTK-QGZVFWFLSA-N
XLogP5.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833303
(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833368
(4S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833353
(4S)-1-(3-chloro-2-methylphenyl)-4-(4-ethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759701
(4R)-1-(4-chlorophenyl)-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833288
(4R)-1-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759700
(4R)-1-(4-fluorophenyl)-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833470
(4S)-1-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833320
(4R)-1-propan-2-yl-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826011
(4S)-4-(2-methoxyphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833065
(4R)-4-(2-butoxyphenyl)-6,7-diethoxy-3,4-dihydro-1H-quinolin-2-one
CID 27521012
(4S)-4-(2-butoxyphenyl)-7-hydroxy-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 7412896

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136759678) is (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCCCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1cccc(Cl)c1C.
What is the InChIKey of (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is FXQONSCCSJGTTK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-3-4-12-29-21-11-6-5-8-16(21)17-13-22(28)26-23-18(17)14-25-27(23)20-10-7-9-19(24)15(20)2/h5-11,14,17H,3-4,12-13H2,1-2H3,(H,26,28)/t17-/m1/s1.
What are the key properties of (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 409.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136759678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).