(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C24H23F2N3O4 — CID 136697460

IUPAC(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCOc1ccc(C(=O)[C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C24H23F2N3O4/c1-4-9-33-19-8-5-14(10-20(19)32-3)23(31)16-12-21(30)27-24-22(16)13(2)28-29(24)18-7-6-15(25)11-17(18)26/h5-8,10-11,16H,4,9,12H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyXILIMJJWSMSHIT-INIZCTEOSA-N
MW455.46 g/mol
LogP4.57
Rot. Bonds7

About (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136697460) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136697460
Molecular FormulaC24H23F2N3O4
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCOc1ccc(C(=O)[C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C24H23F2N3O4/c1-4-9-33-19-8-5-14(10-20(19)32-3)23(31)16-12-21(30)27-24-22(16)13(2)28-29(24)18-7-6-15(25)11-17(18)26/h5-8,10-11,16H,4,9,12H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyXILIMJJWSMSHIT-INIZCTEOSA-N
XLogP4.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-(2,4-difluorophenyl)-4-(2,6-dimethoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884578
(4R)-1-(2,4-difluorophenyl)-4-(4-hydroxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884596
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986356
(4R)-4-benzoyl-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884558
(4S)-4-(3,4-dimethoxybenzoyl)-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135902007
4-(3,4-dimethoxybenzoyl)-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655513
1-(3,4-dimethylphenyl)-4-(4-ethoxy-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986307
(4R)-1-(2,4-difluorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884569
(4S)-1-(2,4-difluorophenyl)-3-methyl-4-(5-methylthiophene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884604
1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986483
(4R)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884580
(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884579

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136697460) is (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCCOc1ccc(C(=O)[C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2F)cc1OC.
What is the InChIKey of (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XILIMJJWSMSHIT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c1-4-9-33-19-8-5-14(10-20(19)32-3)23(31)16-12-21(30)27-24-22(16)13(2)28-29(24)18-7-6-15(25)11-17(18)26/h5-8,10-11,16H,4,9,12H2,1-3H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 455.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136697460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).