4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile

C20H17N5O — CID 162784457

IUPAC4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCN(c3cc(-c4ccncc4)[nH]n3)C2=O)cc1
InChIInChI=1S/C20H17N5O/c21-13-15-3-1-14(2-4-15)11-17-7-10-25(20(17)26)19-12-18(23-24-19)16-5-8-22-9-6-16/h1-6,8-9,12,17H,7,10-11H2,(H,23,24)
InChIKeyBESWPMQHJIYCHM-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.94
Rot. Bonds4

About 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile

4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile (PubChem CID 162784457) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
PubChem CID162784457
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCN(c3cc(-c4ccncc4)[nH]n3)C2=O)cc1
InChIInChI=1S/C20H17N5O/c21-13-15-3-1-14(2-4-15)11-17-7-10-25(20(17)26)19-12-18(23-24-19)16-5-8-22-9-6-16/h1-6,8-9,12,17H,7,10-11H2,(H,23,24)
InChIKeyBESWPMQHJIYCHM-UHFFFAOYSA-N
XLogP2.94
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[[(3R)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784490
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784404
ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid
CID 162740305
3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784463
(3S)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784547
(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
CID 162784532
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784385
(3S)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784441
(3R)-3-[(4-chlorophenyl)methyl]-4-methyl-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperazin-2-one
CID 162784388
(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784424
ethane;1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;propane
CID 162740263
3-[(4-chlorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784483

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile (CID 162784457) is 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile is N#Cc1ccc(CC2CCN(c3cc(-c4ccncc4)[nH]n3)C2=O)cc1.
What is the InChIKey of 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile?
The InChIKey is BESWPMQHJIYCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-13-15-3-1-14(2-4-15)11-17-7-10-25(20(17)26)19-12-18(23-24-19)16-5-8-22-9-6-16/h1-6,8-9,12,17H,7,10-11H2,(H,23,24).
What are the key properties of 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile?
4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 162784457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).