7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile

C18H18N4O — CID 10518739

IUPAC7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile
SMILESCCn1nc(-c2ccccc2)c2c(c1=O)N(C)CC(C#N)=C2C
InChIInChI=1S/C18H18N4O/c1-4-22-18(23)17-15(12(2)14(10-19)11-21(17)3)16(20-22)13-8-6-5-7-9-13/h5-9H,4,11H2,1-3H3
InChIKeyXPTLCIFJTGXBLJ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.68
Rot. Bonds2

About 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile

7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile (PubChem CID 10518739) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile
PubChem CID10518739
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile
SMILESCCn1nc(-c2ccccc2)c2c(c1=O)N(C)CC(C#N)=C2C
InChIInChI=1S/C18H18N4O/c1-4-22-18(23)17-15(12(2)14(10-19)11-21(17)3)16(20-22)13-8-6-5-7-9-13/h5-9H,4,11H2,1-3H3
InChIKeyXPTLCIFJTGXBLJ-UHFFFAOYSA-N
XLogP2.68
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile?
The IUPAC name of 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile (CID 10518739) is 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile?
The canonical SMILES for 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile is CCn1nc(-c2ccccc2)c2c(c1=O)N(C)CC(C#N)=C2C.
What is the InChIKey of 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile?
The InChIKey is XPTLCIFJTGXBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-4-22-18(23)17-15(12(2)14(10-19)11-21(17)3)16(20-22)13-8-6-5-7-9-13/h5-9H,4,11H2,1-3H3.
What are the key properties of 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile?
7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,4-dimethyl-8-oxo-5-phenyl-2H-pyrido[2,3-d]pyridazine-3-carbonitrile is sourced from PubChem (CID 10518739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).