5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile

C17H21N3O2S — CID 142181292

IUPAC5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(SC)c(C#N)c1
InChIInChI=1S/C17H21N3O2S/c1-4-14-17(15(5-2)20(19-14)8-9-21)22-13-6-7-16(23-3)12(10-13)11-18/h6-7,10,21H,4-5,8-9H2,1-3H3
InChIKeyHZQZXDKNOYYKHJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.39
Rot. Bonds7

About 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile

5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile (PubChem CID 142181292) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile
PubChem CID142181292
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(SC)c(C#N)c1
InChIInChI=1S/C17H21N3O2S/c1-4-14-17(15(5-2)20(19-14)8-9-21)22-13-6-7-16(23-3)12(10-13)11-18/h6-7,10,21H,4-5,8-9H2,1-3H3
InChIKeyHZQZXDKNOYYKHJ-UHFFFAOYSA-N
XLogP3.39
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile?
The IUPAC name of 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile (CID 142181292) is 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile?
The canonical SMILES for 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile is CCc1nn(CCO)c(CC)c1Oc1ccc(SC)c(C#N)c1.
What is the InChIKey of 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile?
The InChIKey is HZQZXDKNOYYKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-14-17(15(5-2)20(19-14)8-9-21)22-13-6-7-16(23-3)12(10-13)11-18/h6-7,10,21H,4-5,8-9H2,1-3H3.
What are the key properties of 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile?
5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile has a molecular weight of 331.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 142181292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).