(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H19N3O2S — CID 136697855

IUPAC(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(=O)c1cc([C@@H]2CC(=O)Nc3c2c(C)nn3Cc2ccccc2)cs1
InChIInChI=1S/C20H19N3O2S/c1-12-19-16(15-8-17(13(2)24)26-11-15)9-18(25)21-20(19)23(22-12)10-14-6-4-3-5-7-14/h3-8,11,16H,9-10H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyVNWWOGPFMOLJMM-INIZCTEOSA-N
MW365.46 g/mol
LogP3.98
Rot. Bonds4

About (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136697855) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136697855
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(=O)c1cc([C@@H]2CC(=O)Nc3c2c(C)nn3Cc2ccccc2)cs1
InChIInChI=1S/C20H19N3O2S/c1-12-19-16(15-8-17(13(2)24)26-11-15)9-18(25)21-20(19)23(22-12)10-14-6-4-3-5-7-14/h3-8,11,16H,9-10H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyVNWWOGPFMOLJMM-INIZCTEOSA-N
XLogP3.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[(3-methylphenyl)methyl]-4-(1H-pyrazol-5-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169414021
3-methyl-4-(5-methyl-1H-imidazol-4-yl)-1-[(3-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169420895
(4S)-4-(3-fluoro-4-pyridinyl)-3-methyl-1-[(3-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697980
ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887666
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
ethyl 2-[4-(3-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632835
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871178
ethyl 2-[(4S)-4-(2-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136800404
ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887213
4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169421564
2-[3-methyl-6-oxo-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid
CID 169422337
4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136697855) is (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CC(=O)c1cc([C@@H]2CC(=O)Nc3c2c(C)nn3Cc2ccccc2)cs1.
What is the InChIKey of (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is VNWWOGPFMOLJMM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-19-16(15-8-17(13(2)24)26-11-15)9-18(25)21-20(19)23(22-12)10-14-6-4-3-5-7-14/h3-8,11,16H,9-10H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 365.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136697855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).