3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

C21H20N4O — CID 130454439

IUPAC3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(-c2cccc(-c3cc(C4CCN(C#N)C4)[nH]n3)c2)cc1
InChIInChI=1S/C21H20N4O/c1-26-19-7-5-15(6-8-19)16-3-2-4-17(11-16)20-12-21(24-23-20)18-9-10-25(13-18)14-22/h2-8,11-12,18H,9-10,13H2,1H3,(H,23,24)
InChIKeyZDDYNBQDBFCWDG-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.02
Rot. Bonds4

About 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454439) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130454439
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(-c2cccc(-c3cc(C4CCN(C#N)C4)[nH]n3)c2)cc1
InChIInChI=1S/C21H20N4O/c1-26-19-7-5-15(6-8-19)16-3-2-4-17(11-16)20-12-21(24-23-20)18-9-10-25(13-18)14-22/h2-8,11-12,18H,9-10,13H2,1H3,(H,23,24)
InChIKeyZDDYNBQDBFCWDG-UHFFFAOYSA-N
XLogP4.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 130454439) is 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is COc1ccc(-c2cccc(-c3cc(C4CCN(C#N)C4)[nH]n3)c2)cc1.
What is the InChIKey of 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is ZDDYNBQDBFCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-26-19-7-5-15(6-8-19)16-3-2-4-17(11-16)20-12-21(24-23-20)18-9-10-25(13-18)14-22/h2-8,11-12,18H,9-10,13H2,1H3,(H,23,24).
What are the key properties of 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-methoxyphenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).