2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile

C17H18ClN3O2 — CID 111476783

IUPAC2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(CC(O)c2cccc(Cl)c2)c(=O)c(C#N)c1CC
InChIInChI=1S/C17H18ClN3O2/c1-3-13-14(9-19)17(23)21(20-15(13)4-2)10-16(22)11-6-5-7-12(18)8-11/h5-8,16,22H,3-4,10H2,1-2H3
InChIKeyJSGQVNONMZUBEP-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile

2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 111476783) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
PubChem CID111476783
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(CC(O)c2cccc(Cl)c2)c(=O)c(C#N)c1CC
InChIInChI=1S/C17H18ClN3O2/c1-3-13-14(9-19)17(23)21(20-15(13)4-2)10-16(22)11-6-5-7-12(18)8-11/h5-8,16,22H,3-4,10H2,1-2H3
InChIKeyJSGQVNONMZUBEP-UHFFFAOYSA-N
XLogP2.63
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile (CID 111476783) is 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile is CCc1nn(CC(O)c2cccc(Cl)c2)c(=O)c(C#N)c1CC.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is JSGQVNONMZUBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-3-13-14(9-19)17(23)21(20-15(13)4-2)10-16(22)11-6-5-7-12(18)8-11/h5-8,16,22H,3-4,10H2,1-2H3.
What are the key properties of 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 331.80 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-hydroxyethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 111476783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).