3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile

C19H17N5O2 — CID 139333671

IUPAC3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnn3c(C4CCN(C=O)CC4)cc(=O)[nH]c23)c1
InChIInChI=1S/C19H17N5O2/c20-10-13-2-1-3-15(8-13)16-11-21-24-17(9-18(26)22-19(16)24)14-4-6-23(12-25)7-5-14/h1-3,8-9,11-12,14H,4-7H2,(H,22,26)
InChIKeyLIQYFKRIDDYSNS-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.90
Rot. Bonds3

About 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile

3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile (PubChem CID 139333671) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
PubChem CID139333671
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnn3c(C4CCN(C=O)CC4)cc(=O)[nH]c23)c1
InChIInChI=1S/C19H17N5O2/c20-10-13-2-1-3-15(8-13)16-11-21-24-17(9-18(26)22-19(16)24)14-4-6-23(12-25)7-5-14/h1-3,8-9,11-12,14H,4-7H2,(H,22,26)
InChIKeyLIQYFKRIDDYSNS-UHFFFAOYSA-N
XLogP1.90
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile (CID 139333671) is 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile is N#Cc1cccc(-c2cnn3c(C4CCN(C=O)CC4)cc(=O)[nH]c23)c1.
What is the InChIKey of 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?
The InChIKey is LIQYFKRIDDYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c20-10-13-2-1-3-15(8-13)16-11-21-24-17(9-18(26)22-19(16)24)14-4-6-23(12-25)7-5-14/h1-3,8-9,11-12,14H,4-7H2,(H,22,26).
What are the key properties of 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile?
3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile has a molecular weight of 347.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-formylpiperidin-4-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 139333671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).