3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile

C17H21N3O2 — CID 21949852

IUPAC3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methylbenzonitrile
SMILESCCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C
InChIInChI=1S/C17H21N3O2/c1-4-15-17(16(5-2)20(19-15)6-7-21)22-14-9-12(3)8-13(10-14)11-18/h8-10,21H,4-7H2,1-3H3
InChIKeyCVJGKKWYCMRWBA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.80
Rot. Bonds6

About 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile

3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile (PubChem CID 21949852) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile
PubChem CID21949852
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methylbenzonitrile
SMILESCCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C
InChIInChI=1S/C17H21N3O2/c1-4-15-17(16(5-2)20(19-15)6-7-21)22-14-9-12(3)8-13(10-14)11-18/h8-10,21H,4-7H2,1-3H3
InChIKeyCVJGKKWYCMRWBA-UHFFFAOYSA-N
XLogP2.80
TPSA71.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity395

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile?
The IUPAC name of 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile (CID 21949852) is 3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methylbenzonitrile.
What is the SMILES notation for 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile?
The canonical SMILES for 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile is CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C.
What is the InChIKey of 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile?
The InChIKey is CVJGKKWYCMRWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-15-17(16(5-2)20(19-15)6-7-21)22-14-9-12(3)8-13(10-14)11-18/h8-10,21H,4-7H2,1-3H3.
What are the key properties of 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile?
3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile is sourced from PubChem (CID 21949852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).