3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile

C20H22N4 — CID 165112451

IUPAC3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2CC(c3ccc(-c4ccccc4)cc3)NN2)C1
InChIInChI=1S/C20H22N4/c21-14-24-11-10-18(13-24)20-12-19(22-23-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-20,22-23H,10-13H2
InChIKeySTUYJRUKOOQNJB-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.06
Rot. Bonds3

About 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile

3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112451) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
PubChem CID165112451
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2CC(c3ccc(-c4ccccc4)cc3)NN2)C1
InChIInChI=1S/C20H22N4/c21-14-24-11-10-18(13-24)20-12-19(22-23-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-20,22-23H,10-13H2
InChIKeySTUYJRUKOOQNJB-UHFFFAOYSA-N
XLogP3.06
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US11352339, Example 15
CID 165112443
US11352339, Example 16
CID 165112444
US11352339, Example 17
CID 165112445
US11352339, Example 14
CID 165112442
US11352339, Example 18
CID 165112446
US11352339, Example 19
CID 165112447
US11352339, Example 21
CID 165112448
US11352339, Example 43
CID 165112454
US11352339, Example 45
CID 165112455
US11352339, Example 46
CID 165112456
US11352339, Example 49
CID 165112458
(3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile
CID 130468565

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (CID 165112451) is 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(C2CC(c3ccc(-c4ccccc4)cc3)NN2)C1.
What is the InChIKey of 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is STUYJRUKOOQNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c21-14-24-11-10-18(13-24)20-12-19(22-23-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-20,22-23H,10-13H2.
What are the key properties of 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 318.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).