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

C18H19N3O2 — CID 136826075

IUPAC(4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1
InChIInChI=1S/C18H19N3O2/c1-4-9-23-14-7-5-13(6-8-14)15-10-17(22)20-18-16(15)11-19-21(18)12(2)3/h1,5-8,11-12,15H,9-10H2,2-3H3,(H,20,22)/t15-/m0/s1
InChIKeyBVDABSQKXKOMRE-HNNXBMFYSA-N
MW309.37 g/mol
LogP2.95
Rot. Bonds4

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

(4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136826075) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136826075
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1
InChIInChI=1S/C18H19N3O2/c1-4-9-23-14-7-5-13(6-8-14)15-10-17(22)20-18-16(15)11-19-21(18)12(2)3/h1,5-8,11-12,15H,9-10H2,2-3H3,(H,20,22)/t15-/m0/s1
InChIKeyBVDABSQKXKOMRE-HNNXBMFYSA-N
XLogP2.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methylpropoxy)phenyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135633071
(4S)-4-(3-methoxyphenyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887725
(4R)-4-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899638
(4R)-1-propan-2-yl-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826011
3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 42655190
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546804
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135880621
4-(1-ethyl-5-methylpyrazol-4-yl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632796
1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632705
(4R)-1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887397
4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635452
(7R)-3-(3-fluorophenyl)-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51971262

Frequently Asked Questions

What is the IUPAC name of (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136826075) is (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1.
What is the InChIKey of (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is BVDABSQKXKOMRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-4-9-23-14-7-5-13(6-8-14)15-10-17(22)20-18-16(15)11-19-21(18)12(2)3/h1,5-8,11-12,15H,9-10H2,2-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 309.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-propan-2-yl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136826075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).