2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile

C21H20N4O — CID 159004716

IUPAC2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3cn[nH]c3)c2)ccc1OCC1CCC1
InChIInChI=1S/C21H20N4O/c22-11-19-9-17(4-5-21(19)26-14-15-2-1-3-15)18-6-7-23-20(10-18)8-16-12-24-25-13-16/h4-7,9-10,12-13,15H,1-3,8,14H2,(H,24,25)
InChIKeyJRTVIKNCIOMMFO-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.11
Rot. Bonds6

About 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile

2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile (PubChem CID 159004716) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile
PubChem CID159004716
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3cn[nH]c3)c2)ccc1OCC1CCC1
InChIInChI=1S/C21H20N4O/c22-11-19-9-17(4-5-21(19)26-14-15-2-1-3-15)18-6-7-23-20(10-18)8-16-12-24-25-13-16/h4-7,9-10,12-13,15H,1-3,8,14H2,(H,24,25)
InChIKeyJRTVIKNCIOMMFO-UHFFFAOYSA-N
XLogP4.11
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile (CID 159004716) is 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Cc3cn[nH]c3)c2)ccc1OCC1CCC1.
What is the InChIKey of 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile?
The InChIKey is JRTVIKNCIOMMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c22-11-19-9-17(4-5-21(19)26-14-15-2-1-3-15)18-6-7-23-20(10-18)8-16-12-24-25-13-16/h4-7,9-10,12-13,15H,1-3,8,14H2,(H,24,25).
What are the key properties of 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile?
2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethoxy)-5-[2-(1H-pyrazol-4-ylmethyl)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 159004716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).