2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile

C24H18ClN3O2 — CID 53257007

IUPAC2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIInChI=1S/C24H18ClN3O2/c1-30-19-11-9-17(10-12-19)21(13-26)23-22(25)14-27-28(24(23)29)15-18-7-4-6-16-5-2-3-8-20(16)18/h2-12,14,21H,15H2,1H3
InChIKeyBIHRXGOBANXBEE-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.76
Rot. Bonds5

About 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile

2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 53257007) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID53257007
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIInChI=1S/C24H18ClN3O2/c1-30-19-11-9-17(10-12-19)21(13-26)23-22(25)14-27-28(24(23)29)15-18-7-4-6-16-5-2-3-8-20(16)18/h2-12,14,21H,15H2,1H3
InChIKeyBIHRXGOBANXBEE-UHFFFAOYSA-N
XLogP4.76
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile (CID 53257007) is 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1.
What is the InChIKey of 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is BIHRXGOBANXBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c1-30-19-11-9-17(10-12-19)21(13-26)23-22(25)14-27-28(24(23)29)15-18-7-4-6-16-5-2-3-8-20(16)18/h2-12,14,21H,15H2,1H3.
What are the key properties of 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 415.88 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 53257007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).