3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

C20H17ClN4 — CID 130454488

IUPAC3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)n[nH]2)C1
InChIInChI=1S/C20H17ClN4/c21-18-6-4-14(5-7-18)15-2-1-3-16(10-15)19-11-20(24-23-19)17-8-9-25(12-17)13-22/h1-7,10-11,17H,8-9,12H2,(H,23,24)
InChIKeyXUONDMDRBZLPNI-UHFFFAOYSA-N
MW348.84 g/mol
LogP4.67
Rot. Bonds3

About 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454488) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130454488
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)n[nH]2)C1
InChIInChI=1S/C20H17ClN4/c21-18-6-4-14(5-7-18)15-2-1-3-16(10-15)19-11-20(24-23-19)17-8-9-25(12-17)13-22/h1-7,10-11,17H,8-9,12H2,(H,23,24)
InChIKeyXUONDMDRBZLPNI-UHFFFAOYSA-N
XLogP4.67
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 130454488) is 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)n[nH]2)C1.
What is the InChIKey of 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is XUONDMDRBZLPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4/c21-18-6-4-14(5-7-18)15-2-1-3-16(10-15)19-11-20(24-23-19)17-8-9-25(12-17)13-22/h1-7,10-11,17H,8-9,12H2,(H,23,24).
What are the key properties of 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 348.84 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-chlorophenyl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).