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

C23H26N4 — CID 165112456

IUPAC(3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1C[C@@H](C2CC2)[C@H](C2CC(c3cccc(-c4ccccc4)c3)NN2)C1
InChIInChI=1S/C23H26N4/c24-15-27-13-20(17-9-10-17)21(14-27)23-12-22(25-26-23)19-8-4-7-18(11-19)16-5-2-1-3-6-16/h1-8,11,17,20-23,25-26H,9-10,12-14H2/t20-,21+,22?,23?/m0/s1
InChIKeyUQZWEBIYYMZWEH-SCUZDCGXSA-N
MW358.49 g/mol
LogP3.70
Rot. Bonds4

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

(3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112456) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is (3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
PubChem CID165112456
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC Name(3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1C[C@@H](C2CC2)[C@H](C2CC(c3cccc(-c4ccccc4)c3)NN2)C1
InChIInChI=1S/C23H26N4/c24-15-27-13-20(17-9-10-17)21(14-27)23-12-22(25-26-23)19-8-4-7-18(11-19)16-5-2-1-3-6-16/h1-8,11,17,20-23,25-26H,9-10,12-14H2/t20-,21+,22?,23?/m0/s1
InChIKeyUQZWEBIYYMZWEH-SCUZDCGXSA-N
XLogP3.70
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
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-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (CID 165112456) is (3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is N#CN1C[C@@H](C2CC2)[C@H](C2CC(c3cccc(-c4ccccc4)c3)NN2)C1.
What is the InChIKey of (3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is UQZWEBIYYMZWEH-SCUZDCGXSA-N. The full InChI is InChI=1S/C23H26N4/c24-15-27-13-20(17-9-10-17)21(14-27)23-12-22(25-26-23)19-8-4-7-18(11-19)16-5-2-1-3-6-16/h1-8,11,17,20-23,25-26H,9-10,12-14H2/t20-,21+,22?,23?/m0/s1.
What are the key properties of (3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
(3S,4S)-3-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 358.49 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-cyclopropyl-4-[5-(3-phenylphenyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).