4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile

C12H7N5O — CID 167784420

IUPAC4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile
SMILESN#Cc1ccc(-n2ncc3cn[nH]c3c2=O)cc1
InChIInChI=1S/C12H7N5O/c13-5-8-1-3-10(4-2-8)17-12(18)11-9(7-15-17)6-14-16-11/h1-4,6-7H,(H,14,16)
InChIKeyCZYRXCNUXYWAAQ-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.98
Rot. Bonds1

About 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile

4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile (PubChem CID 167784420) has the molecular formula C12H7N5O and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile
PubChem CID167784420
Molecular FormulaC12H7N5O
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile
SMILESN#Cc1ccc(-n2ncc3cn[nH]c3c2=O)cc1
InChIInChI=1S/C12H7N5O/c13-5-8-1-3-10(4-2-8)17-12(18)11-9(7-15-17)6-14-16-11/h1-4,6-7H,(H,14,16)
InChIKeyCZYRXCNUXYWAAQ-UHFFFAOYSA-N
XLogP0.98
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile?
The IUPAC name of 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile (CID 167784420) is 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile.
What is the SMILES notation for 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile?
The canonical SMILES for 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile is N#Cc1ccc(-n2ncc3cn[nH]c3c2=O)cc1.
What is the InChIKey of 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile?
The InChIKey is CZYRXCNUXYWAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O/c13-5-8-1-3-10(4-2-8)17-12(18)11-9(7-15-17)6-14-16-11/h1-4,6-7H,(H,14,16).
What are the key properties of 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile?
4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile has a molecular weight of 237.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxo-1H-pyrazolo[4,5-d]pyridazin-6-yl)benzonitrile is sourced from PubChem (CID 167784420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).