3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile

C22H24N4O — CID 142213900

IUPAC3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile
SMILESCN(CCOc1cc(Cn2cccn2)ccc1CCC#N)c1ccccc1
InChIInChI=1S/C22H24N4O/c1-25(21-8-3-2-4-9-21)15-16-27-22-17-19(18-26-14-6-13-24-26)10-11-20(22)7-5-12-23/h2-4,6,8-11,13-14,17H,5,7,15-16,18H2,1H3
InChIKeyMQISUOZJDCSFQF-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.90
Rot. Bonds9

About 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile

3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile (PubChem CID 142213900) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile
PubChem CID142213900
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile
SMILESCN(CCOc1cc(Cn2cccn2)ccc1CCC#N)c1ccccc1
InChIInChI=1S/C22H24N4O/c1-25(21-8-3-2-4-9-21)15-16-27-22-17-19(18-26-14-6-13-24-26)10-11-20(22)7-5-12-23/h2-4,6,8-11,13-14,17H,5,7,15-16,18H2,1H3
InChIKeyMQISUOZJDCSFQF-UHFFFAOYSA-N
XLogP3.90
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile?
The IUPAC name of 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile (CID 142213900) is 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile is CN(CCOc1cc(Cn2cccn2)ccc1CCC#N)c1ccccc1.
What is the InChIKey of 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile?
The InChIKey is MQISUOZJDCSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-25(21-8-3-2-4-9-21)15-16-27-22-17-19(18-26-14-6-13-24-26)10-11-20(22)7-5-12-23/h2-4,6,8-11,13-14,17H,5,7,15-16,18H2,1H3.
What are the key properties of 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile?
3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile has a molecular weight of 360.46 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile is sourced from PubChem (CID 142213900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).