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

C22H26N4 — CID 165112454

IUPAC(3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESCC[C@@H]1CN(C#N)C[C@H]1C1CC(c2cccc(-c3ccccc3)c2)NN1
InChIInChI=1S/C22H26N4/c1-2-16-13-26(15-23)14-20(16)22-12-21(24-25-22)19-10-6-9-18(11-19)17-7-4-3-5-8-17/h3-11,16,20-22,24-25H,2,12-14H2,1H3/t16-,20-,21?,22?/m1/s1
InChIKeyIURZAJPCCKKPLW-AVGYWBNQSA-N
MW346.48 g/mol
LogP3.70
Rot. Bonds4

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

(3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112454) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
PubChem CID165112454
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name(3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESCC[C@@H]1CN(C#N)C[C@H]1C1CC(c2cccc(-c3ccccc3)c2)NN1
InChIInChI=1S/C22H26N4/c1-2-16-13-26(15-23)14-20(16)22-12-21(24-25-22)19-10-6-9-18(11-19)17-7-4-3-5-8-17/h3-11,16,20-22,24-25H,2,12-14H2,1H3/t16-,20-,21?,22?/m1/s1
InChIKeyIURZAJPCCKKPLW-AVGYWBNQSA-N
XLogP3.70
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.70
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 (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (CID 165112454) is (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is CC[C@@H]1CN(C#N)C[C@H]1C1CC(c2cccc(-c3ccccc3)c2)NN1.
What is the InChIKey of (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is IURZAJPCCKKPLW-AVGYWBNQSA-N. The full InChI is InChI=1S/C22H26N4/c1-2-16-13-26(15-23)14-20(16)22-12-21(24-25-22)19-10-6-9-18(11-19)17-7-4-3-5-8-17/h3-11,16,20-22,24-25H,2,12-14H2,1H3/t16-,20-,21?,22?/m1/s1.
What are the key properties of (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
(3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 346.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).