3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile

C21H20N4O — CID 118524808

IUPAC3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
SMILESCn1cc(-c2ccc(C(OC3CN(C#N)C3)c3ccccc3)cc2)cn1
InChIInChI=1S/C21H20N4O/c1-24-12-19(11-23-24)16-7-9-18(10-8-16)21(17-5-3-2-4-6-17)26-20-13-25(14-20)15-22/h2-12,20-21H,13-14H2,1H3
InChIKeyLEYKKOVQENXMRZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.36
Rot. Bonds5

About 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile

3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile (PubChem CID 118524808) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
PubChem CID118524808
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
SMILESCn1cc(-c2ccc(C(OC3CN(C#N)C3)c3ccccc3)cc2)cn1
InChIInChI=1S/C21H20N4O/c1-24-12-19(11-23-24)16-7-9-18(10-8-16)21(17-5-3-2-4-6-17)26-20-13-25(14-20)15-22/h2-12,20-21H,13-14H2,1H3
InChIKeyLEYKKOVQENXMRZ-UHFFFAOYSA-N
XLogP3.36
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

US9963444, Example 46
CID 118528854
3-(Benzhydryloxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 44529535
4-(2-Benzhydryloxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 44529538
3-[[4-(2-Methylpyrazol-3-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
CID 156018646
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole
CID 59155176
4-[3-(6,6-Difluoro-1-oxaspiro[2.5]octan-2-yl)phenyl]-1-ethylpyrazole
CID 121281014
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methoxy]ethanamine
CID 132016707
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methoxy]ethanamine
CID 132016714
N-[(3-fluorophenyl)methyl]-N-[2-[[4-(2-methylpyrazol-3-yl)phenyl]methoxy]ethyl]propan-2-amine
CID 132016746
4-[4-[(1R)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole
CID 134395505
(1R,2S)-3-fluoro-1-methoxy-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-amine
CID 134395506
3-Fluoro-1-methoxy-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-amine
CID 142457146

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile (CID 118524808) is 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile is Cn1cc(-c2ccc(C(OC3CN(C#N)C3)c3ccccc3)cc2)cn1.
What is the InChIKey of 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
The InChIKey is LEYKKOVQENXMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-24-12-19(11-23-24)16-7-9-18(10-8-16)21(17-5-3-2-4-6-17)26-20-13-25(14-20)15-22/h2-12,20-21H,13-14H2,1H3.
What are the key properties of 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile?
3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methylpyrazol-4-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile is sourced from PubChem (CID 118524808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).