3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

C18H22N6 — CID 165112437

IUPAC3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2cc(-c3ccc(N4CCNCC4)cc3)n[nH]2)C1
InChIInChI=1S/C18H22N6/c19-13-23-8-5-15(12-23)18-11-17(21-22-18)14-1-3-16(4-2-14)24-9-6-20-7-10-24/h1-4,11,15,20H,5-10,12H2,(H,21,22)
InChIKeyICHGMBIAOMYJFB-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.76
Rot. Bonds3

About 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112437) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID165112437
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2cc(-c3ccc(N4CCNCC4)cc3)n[nH]2)C1
InChIInChI=1S/C18H22N6/c19-13-23-8-5-15(12-23)18-11-17(21-22-18)14-1-3-16(4-2-14)24-9-6-20-7-10-24/h1-4,11,15,20H,5-10,12H2,(H,21,22)
InChIKeyICHGMBIAOMYJFB-UHFFFAOYSA-N
XLogP1.76
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 165112437) is 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2cc(-c3ccc(N4CCNCC4)cc3)n[nH]2)C1.
What is the InChIKey of 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is ICHGMBIAOMYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c19-13-23-8-5-15(12-23)18-11-17(21-22-18)14-1-3-16(4-2-14)24-9-6-20-7-10-24/h1-4,11,15,20H,5-10,12H2,(H,21,22).
What are the key properties of 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).