3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile

C16H17ClN4O — CID 164914812

IUPAC3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccn(C3CCNCC3)n2)c(Cl)c1
InChIInChI=1S/C16H17ClN4O/c17-15-9-12(10-18)1-2-13(15)11-22-16-5-8-21(20-16)14-3-6-19-7-4-14/h1-2,5,8-9,14,19H,3-4,6-7,11H2
InChIKeyGABYTMFKDXYBQI-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.91
Rot. Bonds4

About 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile

3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (PubChem CID 164914812) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
PubChem CID164914812
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccn(C3CCNCC3)n2)c(Cl)c1
InChIInChI=1S/C16H17ClN4O/c17-15-9-12(10-18)1-2-13(15)11-22-16-5-8-21(20-16)14-3-6-19-7-4-14/h1-2,5,8-9,14,19H,3-4,6-7,11H2
InChIKeyGABYTMFKDXYBQI-UHFFFAOYSA-N
XLogP2.91
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
CID 164914681
ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
CID 164914819
4-[3-[(2,4-difluorophenyl)methoxy]pyrazol-1-yl]piperidine
CID 164914817
4-(3-ethoxypyrazol-1-yl)piperidine
CID 89388808
3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 164914604
3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
CID 164708920
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile
CID 102665812
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
2-[(2,4-dichlorophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyridine
CID 150865455
3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
CID 102665988
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (CID 164914812) is 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2ccn(C3CCNCC3)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The InChIKey is GABYTMFKDXYBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-15-9-12(10-18)1-2-13(15)11-22-16-5-8-21(20-16)14-3-6-19-7-4-14/h1-2,5,8-9,14,19H,3-4,6-7,11H2.
What are the key properties of 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile has a molecular weight of 316.79 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 164914812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).