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

C21H20N4 — CID 155211393

IUPAC3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCC1CN(C#N)CC1c1cc(-c2cccc(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C21H20N4/c1-15-12-25(14-22)13-19(15)21-11-20(23-24-21)18-9-5-8-17(10-18)16-6-3-2-4-7-16/h2-11,15,19H,12-13H2,1H3,(H,23,24)
InChIKeyGQOVQYRSSCXBDH-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.26
Rot. Bonds3

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

3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 155211393) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID155211393
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCC1CN(C#N)CC1c1cc(-c2cccc(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C21H20N4/c1-15-12-25(14-22)13-19(15)21-11-20(23-24-21)18-9-5-8-17(10-18)16-6-3-2-4-7-16/h2-11,15,19H,12-13H2,1H3,(H,23,24)
InChIKeyGQOVQYRSSCXBDH-UHFFFAOYSA-N
XLogP4.26
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-methyl-4-(3-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonitrile
CID 130454492
3-methyl-4-(3-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidine-1-carbonitrile
CID 130454552
3-[3-(3-pyridin-4-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 130454580
3-[3-(4-phenyl-2-pyridinyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 130454663
3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 130454562
(3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 165112450
3-(3-phenylphenyl)-5-pyrrolidin-3-yl-1H-pyrazole
CID 130454690
3-[(3-phenylphenyl)methoxy]azetidine-1-carbonitrile
CID 118524774
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
1-methyl-4-[4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]phenyl]piperazine
CID 175397594
bis(1,3-diphenylbenzene);ethane
CID 144938975
4-methyl-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyridine
CID 138661699

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 155211393) is 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is CC1CN(C#N)CC1c1cc(-c2cccc(-c3ccccc3)c2)n[nH]1.
What is the InChIKey of 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is GQOVQYRSSCXBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-15-12-25(14-22)13-19(15)21-11-20(23-24-21)18-9-5-8-17(10-18)16-6-3-2-4-7-16/h2-11,15,19H,12-13H2,1H3,(H,23,24).
What are the key properties of 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 155211393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).