2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate

C17H18N4O5S — CID 155928812

IUPAC2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate
SMILESCCc1nn(CCOS(=O)(=O)O)c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C17H18N4O5S/c1-3-15-17(26-14-8-12(10-18)7-13(9-14)11-19)16(4-2)21(20-15)5-6-25-27(22,23)24/h7-9H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyYZOJOUPNUSVICK-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.36
Rot. Bonds8

About 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate

2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate (PubChem CID 155928812) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate
PubChem CID155928812
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate
SMILESCCc1nn(CCOS(=O)(=O)O)c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C17H18N4O5S/c1-3-15-17(26-14-8-12(10-18)7-13(9-14)11-19)16(4-2)21(20-15)5-6-25-27(22,23)24/h7-9H,3-6H2,1-2H3,(H,22,23,24)
InChIKeyYZOJOUPNUSVICK-UHFFFAOYSA-N
XLogP2.36
TPSA138.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate?
The IUPAC name of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate (CID 155928812) is 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate is CCc1nn(CCOS(=O)(=O)O)c(CC)c1Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate?
The InChIKey is YZOJOUPNUSVICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-3-15-17(26-14-8-12(10-18)7-13(9-14)11-19)16(4-2)21(20-15)5-6-25-27(22,23)24/h7-9H,3-6H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate?
2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate has a molecular weight of 390.42 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate is sourced from PubChem (CID 155928812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).