(3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile

C15H20N4 — CID 165112458

IUPAC(3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1C1CC(c2ccccc2)NN1
InChIInChI=1S/C15H20N4/c1-11-8-19(10-16)9-13(11)15-7-14(17-18-15)12-5-3-2-4-6-12/h2-6,11,13-15,17-18H,7-9H2,1H3/t11-,13-,14?,15?/m1/s1
InChIKeyPRVNRBPHXSDXPY-QSFCEBDXSA-N
MW256.35 g/mol
LogP1.64
Rot. Bonds2

About (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile

(3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile (PubChem CID 165112458) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile
PubChem CID165112458
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name(3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1C1CC(c2ccccc2)NN1
InChIInChI=1S/C15H20N4/c1-11-8-19(10-16)9-13(11)15-7-14(17-18-15)12-5-3-2-4-6-12/h2-6,11,13-15,17-18H,7-9H2,1H3/t11-,13-,14?,15?/m1/s1
InChIKeyPRVNRBPHXSDXPY-QSFCEBDXSA-N
XLogP1.64
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.64
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-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile?
The IUPAC name of (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile (CID 165112458) is (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile is C[C@@H]1CN(C#N)C[C@H]1C1CC(c2ccccc2)NN1.
What is the InChIKey of (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile?
The InChIKey is PRVNRBPHXSDXPY-QSFCEBDXSA-N. The full InChI is InChI=1S/C15H20N4/c1-11-8-19(10-16)9-13(11)15-7-14(17-18-15)12-5-3-2-4-6-12/h2-6,11,13-15,17-18H,7-9H2,1H3/t11-,13-,14?,15?/m1/s1.
What are the key properties of (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile?
(3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-(5-phenylpyrazolidin-3-yl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).