3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile

C20H15N5O — CID 158180334

IUPAC3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile
SMILESN#Cc1cccc(CCC(=O)c2c[nH]c(-c3[nH]nc4ncccc34)c2)c1
InChIInChI=1S/C20H15N5O/c21-11-14-4-1-3-13(9-14)6-7-18(26)15-10-17(23-12-15)19-16-5-2-8-22-20(16)25-24-19/h1-5,8-10,12,23H,6-7H2,(H,22,24,25)
InChIKeyFYMWMVUVXIESQU-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.64
Rot. Bonds5

About 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile

3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile (PubChem CID 158180334) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile
PubChem CID158180334
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Name3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile
SMILESN#Cc1cccc(CCC(=O)c2c[nH]c(-c3[nH]nc4ncccc34)c2)c1
InChIInChI=1S/C20H15N5O/c21-11-14-4-1-3-13(9-14)6-7-18(26)15-10-17(23-12-15)19-16-5-2-8-22-20(16)25-24-19/h1-5,8-10,12,23H,6-7H2,(H,22,24,25)
InChIKeyFYMWMVUVXIESQU-UHFFFAOYSA-N
XLogP3.64
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide
CID 146637583
3-(3-cyanophenyl)-N-(1H-imidazol-2-yl)propanamide
CID 70138927
2-cyano-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide
CID 110470080
2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]acetic acid
CID 155918517
5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 173253160
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092
3-[3-(4-methylphenyl)propanoyl]benzonitrile
CID 24725720
N-(2-morpholin-4-ylethyl)-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-sulfonamide
CID 135516876
3-(2-hydroxyethyl)benzonitrile
CID 14926727
N-[(3-cyanophenyl)methyl]-N,3-dimethylpyridine-2-carboxamide
CID 62968450
N-[(3-cyanophenyl)methyl]-N,2-dimethylpyridine-3-carboxamide
CID 78950805

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile?
The IUPAC name of 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile (CID 158180334) is 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile?
The canonical SMILES for 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile is N#Cc1cccc(CCC(=O)c2c[nH]c(-c3[nH]nc4ncccc34)c2)c1.
What is the InChIKey of 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile?
The InChIKey is FYMWMVUVXIESQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c21-11-14-4-1-3-13(9-14)6-7-18(26)15-10-17(23-12-15)19-16-5-2-8-22-20(16)25-24-19/h1-5,8-10,12,23H,6-7H2,(H,22,24,25).
What are the key properties of 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile?
3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrol-3-yl]propyl]benzonitrile is sourced from PubChem (CID 158180334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).