5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile

C20H25N3O2 — CID 95341794

IUPAC5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(C[C@H](O)c2ccc(C(C)C)cc2)c(=O)c(C#N)c1CC
InChIInChI=1S/C20H25N3O2/c1-5-16-17(11-21)20(25)23(22-18(16)6-2)12-19(24)15-9-7-14(8-10-15)13(3)4/h7-10,13,19,24H,5-6,12H2,1-4H3/t19-/m0/s1
InChIKeyZCXKZOLZJOJSEP-IBGZPJMESA-N
MW339.44 g/mol
LogP3.10
Rot. Bonds6

About 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile

5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile (PubChem CID 95341794) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile
PubChem CID95341794
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(C[C@H](O)c2ccc(C(C)C)cc2)c(=O)c(C#N)c1CC
InChIInChI=1S/C20H25N3O2/c1-5-16-17(11-21)20(25)23(22-18(16)6-2)12-19(24)15-9-7-14(8-10-15)13(3)4/h7-10,13,19,24H,5-6,12H2,1-4H3/t19-/m0/s1
InChIKeyZCXKZOLZJOJSEP-IBGZPJMESA-N
XLogP3.10
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile (CID 95341794) is 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile is CCc1nn(C[C@H](O)c2ccc(C(C)C)cc2)c(=O)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile?
The InChIKey is ZCXKZOLZJOJSEP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O2/c1-5-16-17(11-21)20(25)23(22-18(16)6-2)12-19(24)15-9-7-14(8-10-15)13(3)4/h7-10,13,19,24H,5-6,12H2,1-4H3/t19-/m0/s1.
What are the key properties of 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile?
5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile has a molecular weight of 339.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 95341794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).