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

C20H21FN4 — CID 165112443

IUPAC3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2NNC(c3cccc(-c4ccccc4)c3)C2F)C1
InChIInChI=1S/C20H21FN4/c21-18-19(23-24-20(18)17-9-10-25(12-17)13-22)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17-20,23-24H,9-10,12H2
InChIKeyAUOKTYIPPZPSLO-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.01
Rot. Bonds3

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

3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112443) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
PubChem CID165112443
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2NNC(c3cccc(-c4ccccc4)c3)C2F)C1
InChIInChI=1S/C20H21FN4/c21-18-19(23-24-20(18)17-9-10-25(12-17)13-22)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17-20,23-24H,9-10,12H2
InChIKeyAUOKTYIPPZPSLO-UHFFFAOYSA-N
XLogP3.01
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.01
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-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (CID 165112443) is 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(C2NNC(c3cccc(-c4ccccc4)c3)C2F)C1.
What is the InChIKey of 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is AUOKTYIPPZPSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c21-18-19(23-24-20(18)17-9-10-25(12-17)13-22)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17-20,23-24H,9-10,12H2.
What are the key properties of 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 336.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).