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

C24H23N3O3 — CID 136833530

IUPAC(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C24H23N3O3/c1-4-12-30-21-11-8-17(13-22(21)29-5-2)19-14-23(28)26-24-20(19)15-25-27(24)18-9-6-16(3)7-10-18/h1,6-11,13,15,19H,5,12,14H2,2-3H3,(H,26,28)/t19-/m0/s1
InChIKeyXNXJNIQGYPKTGY-IBGZPJMESA-N
MW401.47 g/mol
LogP4.07
Rot. Bonds6

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

(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136833530) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136833530
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C24H23N3O3/c1-4-12-30-21-11-8-17(13-22(21)29-5-2)19-14-23(28)26-24-20(19)15-25-27(24)18-9-6-16(3)7-10-18/h1,6-11,13,15,19H,5,12,14H2,2-3H3,(H,26,28)/t19-/m0/s1
InChIKeyXNXJNIQGYPKTGY-IBGZPJMESA-N
XLogP4.07
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3-ethoxy-4-propoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833529
(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
(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916748
(4S)-4-(3-fluorophenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136789583
(4S)-4-(3-chlorophenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136789587
(4R)-4-(3-bromophenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833557
2-[2-ethoxy-4-[1-(2-ethylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135756484
(4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758346
methyl 4-[(4R)-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136833577
(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917238
(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)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136833530) is (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(C)cc2)cc1OCC.
What is the InChIKey of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XNXJNIQGYPKTGY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N3O3/c1-4-12-30-21-11-8-17(13-22(21)29-5-2)19-14-23(28)26-24-20(19)15-25-27(24)18-9-6-16(3)7-10-18/h1,6-11,13,15,19H,5,12,14H2,2-3H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 401.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136833530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).