4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile

C16H20N4O — CID 110010000

IUPAC4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile
SMILESCCN(CCO)Cc1cn(C)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O/c1-3-20(8-9-21)12-15-11-19(2)18-16(15)14-6-4-13(10-17)5-7-14/h4-7,11,21H,3,8-9,12H2,1-2H3
InChIKeySBXMAOAGZPZFJG-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.77
Rot. Bonds6

About 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile

4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile (PubChem CID 110010000) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile
PubChem CID110010000
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile
SMILESCCN(CCO)Cc1cn(C)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C16H20N4O/c1-3-20(8-9-21)12-15-11-19(2)18-16(15)14-6-4-13(10-17)5-7-14/h4-7,11,21H,3,8-9,12H2,1-2H3
InChIKeySBXMAOAGZPZFJG-UHFFFAOYSA-N
XLogP1.77
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile (CID 110010000) is 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile is CCN(CCO)Cc1cn(C)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile?
The InChIKey is SBXMAOAGZPZFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-20(8-9-21)12-15-11-19(2)18-16(15)14-6-4-13(10-17)5-7-14/h4-7,11,21H,3,8-9,12H2,1-2H3.
What are the key properties of 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile?
4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 110010000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).