1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate

C22H20N4O2 — CID 139208422

IUPAC1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate
SMILESN#Cc1ccc(OC2CNNC2c2cccc(C[n+]3cccc([O-])c3)c2)cc1
InChIInChI=1S/C22H20N4O2/c23-12-16-6-8-20(9-7-16)28-21-13-24-25-22(21)18-4-1-3-17(11-18)14-26-10-2-5-19(27)15-26/h1-11,15,21-22,24-25H,13-14H2
InChIKeyBCMUWQRLUZPZNR-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.56
Rot. Bonds5

About 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate

1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate (PubChem CID 139208422) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate.

Molecular Properties

Compound Name1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate
PubChem CID139208422
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate
SMILESN#Cc1ccc(OC2CNNC2c2cccc(C[n+]3cccc([O-])c3)c2)cc1
InChIInChI=1S/C22H20N4O2/c23-12-16-6-8-20(9-7-16)28-21-13-24-25-22(21)18-4-1-3-17(11-18)14-26-10-2-5-19(27)15-26/h1-11,15,21-22,24-25H,13-14H2
InChIKeyBCMUWQRLUZPZNR-UHFFFAOYSA-N
XLogP1.56
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate?
The IUPAC name of 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate (CID 139208422) is 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate.
What is the SMILES notation for 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate?
The canonical SMILES for 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate is N#Cc1ccc(OC2CNNC2c2cccc(C[n+]3cccc([O-])c3)c2)cc1.
What is the InChIKey of 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate?
The InChIKey is BCMUWQRLUZPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-12-16-6-8-20(9-7-16)28-21-13-24-25-22(21)18-4-1-3-17(11-18)14-26-10-2-5-19(27)15-26/h1-11,15,21-22,24-25H,13-14H2.
What are the key properties of 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate?
1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate has a molecular weight of 372.43 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(4-cyanophenoxy)pyrazolidin-3-yl]phenyl]methyl]pyridin-1-ium-3-olate is sourced from PubChem (CID 139208422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).