3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile

C16H12N4O — CID 155790625

IUPAC3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C16H12N4O/c17-9-12-2-1-3-13(8-12)11-21-14-4-5-15(18-10-14)16-6-7-19-20-16/h1-8,10H,11H2,(H,19,20)
InChIKeyPBNGQRXTZDHLAJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.92
Rot. Bonds4

About 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile

3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 155790625) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID155790625
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C16H12N4O/c17-9-12-2-1-3-13(8-12)11-21-14-4-5-15(18-10-14)16-6-7-19-20-16/h1-8,10H,11H2,(H,19,20)
InChIKeyPBNGQRXTZDHLAJ-UHFFFAOYSA-N
XLogP2.92
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

A-674563
CID 11314340
5-{5-[(2S)-2-amino-3-(3-iodophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16733025
3-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 11327794
2-[4-methoxyphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9901964
4-{2-[(4-{4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-pyridin-2-yl}-phenyl)oxy]ethyl}morpholine
CID 11604319
5-{5-[(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731501
5-{5-[(2S)-2-amino-3-(3-phenylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731507
5-{5-[(2S)-2-amino-3-(3-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731988
5-{5-[(2S)-2-amino-3-cyclohexylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647008
5-{5-[(2S)-2-amino-2-phenylethoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647009
5-{5-[(3S)-3-amino-4-phenylbutoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647010
5-(5-{[(4R)-4-amino-5-phenylpentyl]oxy}pyridin-3-yl)-3-methyl-1H-indazole
CID 23647011

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile (CID 155790625) is 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile is N#Cc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1.
What is the InChIKey of 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is PBNGQRXTZDHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-9-12-2-1-3-13(8-12)11-21-14-4-5-15(18-10-14)16-6-7-19-20-16/h1-8,10H,11H2,(H,19,20).
What are the key properties of 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile?
3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 155790625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).