4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

C18H14N4OS — CID 136899824

IUPAC4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)cc1
InChIInChI=1S/C18H14N4OS/c19-9-12-3-5-13(6-4-12)15-8-17(23)21-18-16(15)10-20-22(18)11-14-2-1-7-24-14/h1-7,10,15H,8,11H2,(H,21,23)/t15-/m1/s1
InChIKeyFZBHBDWFBGRSPR-OAHLLOKOSA-N
MW334.40 g/mol
LogP3.34
Rot. Bonds3

About 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (PubChem CID 136899824) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
PubChem CID136899824
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)cc1
InChIInChI=1S/C18H14N4OS/c19-9-12-3-5-13(6-4-12)15-8-17(23)21-18-16(15)10-20-22(18)11-14-2-1-7-24-14/h1-7,10,15H,8,11H2,(H,21,23)/t15-/m1/s1
InChIKeyFZBHBDWFBGRSPR-OAHLLOKOSA-N
XLogP3.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-4-(thiophen-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
CID 135632516
US10118930, Example 68
CID 137018655
1-cyclopentyl-4-(thiophen-3-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135632607
1-tert-butyl-4-(thiophen-2-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135632728
1-isopropyl-4-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135632904
4-(1-cyclopentyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzonitrile
CID 136159194
1-cyclopentyl-4-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136159214
2-phenyl-2-phenylsulfanyl-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 16288338
N-(1-methyl-6-oxo-4-(thiophen-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-2-(trifluoromethyl)benzamide
CID 136157623
2,4-difluoro-N-(1-methyl-6-oxo-4-(thiophen-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
CID 136157629
(4S)-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-1-(1-methylpiperidin-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713728
(4R)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899686

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (CID 136899824) is 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is N#Cc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)cc1.
What is the InChIKey of 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The InChIKey is FZBHBDWFBGRSPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14N4OS/c19-9-12-3-5-13(6-4-12)15-8-17(23)21-18-16(15)10-20-22(18)11-14-2-1-7-24-14/h1-7,10,15H,8,11H2,(H,21,23)/t15-/m1/s1.
What are the key properties of 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 136899824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).