2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile

C16H12N4O — CID 86725479

IUPAC2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-n2[nH]c(Cc3ccccc3)cc2=O)c1
InChIInChI=1S/C16H12N4O/c17-11-13-6-7-18-15(9-13)20-16(21)10-14(19-20)8-12-4-2-1-3-5-12/h1-7,9-10,19H,8H2
InChIKeyOFDJFAUNJMSVBT-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.02
Rot. Bonds3

About 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile

2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile (PubChem CID 86725479) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile
PubChem CID86725479
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-n2[nH]c(Cc3ccccc3)cc2=O)c1
InChIInChI=1S/C16H12N4O/c17-11-13-6-7-18-15(9-13)20-16(21)10-14(19-20)8-12-4-2-1-3-5-12/h1-7,9-10,19H,8H2
InChIKeyOFDJFAUNJMSVBT-UHFFFAOYSA-N
XLogP2.02
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile (CID 86725479) is 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile is N#Cc1ccnc(-n2[nH]c(Cc3ccccc3)cc2=O)c1.
What is the InChIKey of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile?
The InChIKey is OFDJFAUNJMSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-11-13-6-7-18-15(9-13)20-16(21)10-14(19-20)8-12-4-2-1-3-5-12/h1-7,9-10,19H,8H2.
What are the key properties of 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile?
2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 86725479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).