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

C20H22N4 — CID 165112442

IUPAC3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2CC(c3cccc(-c4ccccc4)c3)NN2)C1
InChIInChI=1S/C20H22N4/c21-14-24-10-9-18(13-24)20-12-19(22-23-20)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-20,22-23H,9-10,12-13H2
InChIKeyOFTAKVZRBHOQGJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.06
Rot. Bonds3

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

3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112442) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
PubChem CID165112442
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2CC(c3cccc(-c4ccccc4)c3)NN2)C1
InChIInChI=1S/C20H22N4/c21-14-24-10-9-18(13-24)20-12-19(22-23-20)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-20,22-23H,9-10,12-13H2
InChIKeyOFTAKVZRBHOQGJ-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (CID 165112442) is 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(C2CC(c3cccc(-c4ccccc4)c3)NN2)C1.
What is the InChIKey of 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is OFTAKVZRBHOQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c21-14-24-10-9-18(13-24)20-12-19(22-23-20)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-20,22-23H,9-10,12-13H2.
What are the key properties of 3-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
3-[5-(3-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-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).