(3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile

C22H22N4 — CID 130454504

IUPAC(3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1c1cc(-c2cccc(-c3ccccc3)c2)nn1C
InChIInChI=1S/C22H22N4/c1-16-13-26(15-23)14-20(16)22-12-21(24-25(22)2)19-10-6-9-18(11-19)17-7-4-3-5-8-17/h3-12,16,20H,13-14H2,1-2H3/t16-,20-/m1/s1
InChIKeyXQCSLZIIAUBAFM-OXQOHEQNSA-N
MW342.45 g/mol
LogP4.27
Rot. Bonds3

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

(3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454504) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130454504
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name(3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1c1cc(-c2cccc(-c3ccccc3)c2)nn1C
InChIInChI=1S/C22H22N4/c1-16-13-26(15-23)14-20(16)22-12-21(24-25(22)2)19-10-6-9-18(11-19)17-7-4-3-5-8-17/h3-12,16,20H,13-14H2,1-2H3/t16-,20-/m1/s1
InChIKeyXQCSLZIIAUBAFM-OXQOHEQNSA-N
XLogP4.27
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
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-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 130454504) is (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile is C[C@@H]1CN(C#N)C[C@H]1c1cc(-c2cccc(-c3ccccc3)c2)nn1C.
What is the InChIKey of (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is XQCSLZIIAUBAFM-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H22N4/c1-16-13-26(15-23)14-20(16)22-12-21(24-25(22)2)19-10-6-9-18(11-19)17-7-4-3-5-8-17/h3-12,16,20H,13-14H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile?
(3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-[1-methyl-3-(3-phenylphenyl)pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).