4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile

C22H19ClN4O2 — CID 139208406

IUPAC4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccnc(Cl)c3)c2)cc1
InChIInChI=1S/C22H19ClN4O2/c23-21-10-16(8-9-25-21)14-28-19-3-1-2-17(11-19)22-20(13-26-27-22)29-18-6-4-15(12-24)5-7-18/h1-11,20,22,26-27H,13-14H2
InChIKeyIMPIYKDOIBCWCR-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.78
Rot. Bonds6

About 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile

4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile (PubChem CID 139208406) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile
PubChem CID139208406
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccnc(Cl)c3)c2)cc1
InChIInChI=1S/C22H19ClN4O2/c23-21-10-16(8-9-25-21)14-28-19-3-1-2-17(11-19)22-20(13-26-27-22)29-18-6-4-15(12-24)5-7-18/h1-11,20,22,26-27H,13-14H2
InChIKeyIMPIYKDOIBCWCR-UHFFFAOYSA-N
XLogP3.78
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile (CID 139208406) is 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CNNC2c2cccc(OCc3ccnc(Cl)c3)c2)cc1.
What is the InChIKey of 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The InChIKey is IMPIYKDOIBCWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-21-10-16(8-9-25-21)14-28-19-3-1-2-17(11-19)22-20(13-26-27-22)29-18-6-4-15(12-24)5-7-18/h1-11,20,22,26-27H,13-14H2.
What are the key properties of 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile has a molecular weight of 406.87 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2-chloro-4-pyridinyl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).