2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C16H16FN3O2 — CID 38979112

IUPAC2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCCOc2ccc(F)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H16FN3O2/c1-11-12(2)19-20(16(21)15(11)10-18)8-3-9-22-14-6-4-13(17)5-7-14/h4-7H,3,8-9H2,1-2H3
InChIKeyVPINMTRIZUWZDO-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.34
Rot. Bonds5

About 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 38979112) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID38979112
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CCCOc2ccc(F)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H16FN3O2/c1-11-12(2)19-20(16(21)15(11)10-18)8-3-9-22-14-6-4-13(17)5-7-14/h4-7H,3,8-9H2,1-2H3
InChIKeyVPINMTRIZUWZDO-UHFFFAOYSA-N
XLogP2.34
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile 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-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 38979112) is 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CCCOc2ccc(F)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is VPINMTRIZUWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-11-12(2)19-20(16(21)15(11)10-18)8-3-9-22-14-6-4-13(17)5-7-14/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 301.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 38979112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).