3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile

C16H15N3O3S — CID 167852305

IUPAC3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccc(S(=O)(=O)C3CC3)cc2)c(C#N)c1C
InChIInChI=1S/C16H15N3O3S/c1-10-11(2)18-19-16(15(10)9-17)22-12-3-5-13(6-4-12)23(20,21)14-7-8-14/h3-6,14H,7-8H2,1-2H3
InChIKeyZSSDUZADZJUKNX-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.69
Rot. Bonds4

About 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile

3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 167852305) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID167852305
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccc(S(=O)(=O)C3CC3)cc2)c(C#N)c1C
InChIInChI=1S/C16H15N3O3S/c1-10-11(2)18-19-16(15(10)9-17)22-12-3-5-13(6-4-12)23(20,21)14-7-8-14/h3-6,14H,7-8H2,1-2H3
InChIKeyZSSDUZADZJUKNX-UHFFFAOYSA-N
XLogP2.69
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile (CID 167852305) is 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Oc2ccc(S(=O)(=O)C3CC3)cc2)c(C#N)c1C.
What is the InChIKey of 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is ZSSDUZADZJUKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-11(2)18-19-16(15(10)9-17)22-12-3-5-13(6-4-12)23(20,21)14-7-8-14/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 167852305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).