4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile

C18H12N6O — CID 156860318

IUPAC4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c[nH]n(-c3ccc(-n4cccn4)cn3)c2=O)cc1
InChIInChI=1S/C18H12N6O/c19-10-13-2-4-14(5-3-13)16-12-22-24(18(16)25)17-7-6-15(11-20-17)23-9-1-8-21-23/h1-9,11-12,22H
InChIKeyZJLKLVMOYADPLD-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.28
Rot. Bonds3

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

4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile (PubChem CID 156860318) has the molecular formula C18H12N6O and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
PubChem CID156860318
Molecular FormulaC18H12N6O
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c[nH]n(-c3ccc(-n4cccn4)cn3)c2=O)cc1
InChIInChI=1S/C18H12N6O/c19-10-13-2-4-14(5-3-13)16-12-22-24(18(16)25)17-7-6-15(11-20-17)23-9-1-8-21-23/h1-9,11-12,22H
InChIKeyZJLKLVMOYADPLD-UHFFFAOYSA-N
XLogP2.28
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile (CID 156860318) is 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile is N#Cc1ccc(-c2c[nH]n(-c3ccc(-n4cccn4)cn3)c2=O)cc1.
What is the InChIKey of 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is ZJLKLVMOYADPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O/c19-10-13-2-4-14(5-3-13)16-12-22-24(18(16)25)17-7-6-15(11-20-17)23-9-1-8-21-23/h1-9,11-12,22H.
What are the key properties of 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 328.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 156860318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).