3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile

C21H13N3O — CID 171378113

IUPAC3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnccc2-c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C21H13N3O/c22-13-14-4-3-6-16(12-14)21-18(10-11-23-24-21)20-17-7-2-1-5-15(17)8-9-19(20)25/h1-12,25H
InChIKeyIAEWRVXFSOOIAX-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.54
Rot. Bonds2

About 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile

3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile (PubChem CID 171378113) has the molecular formula C21H13N3O and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile
PubChem CID171378113
Molecular FormulaC21H13N3O
Molecular Weight323.36 g/mol
Exact Mass323.11
IUPAC Name3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnccc2-c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C21H13N3O/c22-13-14-4-3-6-16(12-14)21-18(10-11-23-24-21)20-17-7-2-1-5-15(17)8-9-19(20)25/h1-12,25H
InChIKeyIAEWRVXFSOOIAX-UHFFFAOYSA-N
XLogP4.54
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile (CID 171378113) is 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2nnccc2-c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile?
The InChIKey is IAEWRVXFSOOIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O/c22-13-14-4-3-6-16(12-14)21-18(10-11-23-24-21)20-17-7-2-1-5-15(17)8-9-19(20)25/h1-12,25H.
What are the key properties of 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile?
3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile has a molecular weight of 323.36 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxynaphthalen-1-yl)pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171378113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).