3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile

C21H22N4O2 — CID 161329376

IUPAC3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile
SMILESC[C@@H](CC(=O)Cc1cc2cnn(CCC#N)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-15(16-6-3-2-4-7-16)10-19(27)12-18-11-17-13-23-25(9-5-8-22)21(17)20(14-26)24-18/h2-4,6-7,11,13,15,26H,5,9-10,12,14H2,1H3/t15-/m0/s1
InChIKeyVLFFRSTWLWVUFY-HNNXBMFYSA-N
MW362.43 g/mol
LogP3.14
Rot. Bonds8

About 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile

3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile (PubChem CID 161329376) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile
PubChem CID161329376
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile
SMILESC[C@@H](CC(=O)Cc1cc2cnn(CCC#N)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-15(16-6-3-2-4-7-16)10-19(27)12-18-11-17-13-23-25(9-5-8-22)21(17)20(14-26)24-18/h2-4,6-7,11,13,15,26H,5,9-10,12,14H2,1H3/t15-/m0/s1
InChIKeyVLFFRSTWLWVUFY-HNNXBMFYSA-N
XLogP3.14
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 153269818
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939
(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 159847946
methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate
CID 147280943
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile
CID 43364145
2-(1-ethyl-7-methoxypyrazolo[3,4-c]pyridin-5-yl)-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide
CID 157385041
3,3,3-trifluoro-N-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]propanamide
CID 147139230
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265779
4-indazol-1-ylbutanenitrile
CID 62141494

Frequently Asked Questions

What is the IUPAC name of 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile (CID 161329376) is 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile is C[C@@H](CC(=O)Cc1cc2cnn(CCC#N)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile?
The InChIKey is VLFFRSTWLWVUFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15(16-6-3-2-4-7-16)10-19(27)12-18-11-17-13-23-25(9-5-8-22)21(17)20(14-26)24-18/h2-4,6-7,11,13,15,26H,5,9-10,12,14H2,1H3/t15-/m0/s1.
What are the key properties of 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile?
3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile has a molecular weight of 362.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 161329376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).