(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H22FN3O2 — CID 136833368

IUPAC(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-2-3-12-28-20-7-5-4-6-17(20)18-13-21(27)25-22-19(18)14-24-26(22)16-10-8-15(23)9-11-16/h4-11,14,18H,2-3,12-13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyWCRSXQKJWPHCSG-SFHVURJKSA-N
MW379.44 g/mol
LogP4.66
Rot. Bonds6

About (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136833368) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136833368
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-2-3-12-28-20-7-5-4-6-17(20)18-13-21(27)25-22-19(18)14-24-26(22)16-10-8-15(23)9-11-16/h4-11,14,18H,2-3,12-13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyWCRSXQKJWPHCSG-SFHVURJKSA-N
XLogP4.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.66
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

(4R)-1-(4-fluorophenyl)-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833470
(4R)-1-(4-chlorophenyl)-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833288
(4S)-4-(2-butoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136759678
(4S)-4-(2-methoxyphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833065
(4R)-1-(4-fluorophenyl)-4-(3-methoxy-4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833411
(4S)-1-(4-fluorophenyl)-4-(3-methoxy-4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833410
(4R)-1-propan-2-yl-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826011
(4R)-4-(2,3-difluorophenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833444
(4S)-1-(4-fluorophenyl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833379
(4S)-4-(4-ethylphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136789569
(4R)-4-(2-butoxyphenyl)-6,7-diethoxy-3,4-dihydro-1H-quinolin-2-one
CID 27521012
(4R)-4-(3-ethoxy-4-propoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833529

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136833368) is (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCCCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WCRSXQKJWPHCSG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-2-3-12-28-20-7-5-4-6-17(20)18-13-21(27)25-22-19(18)14-24-26(22)16-10-8-15(23)9-11-16/h4-11,14,18H,2-3,12-13H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 379.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-butoxyphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136833368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).