4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile

C20H16N4O — CID 73335859

IUPAC4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cc(-c3cccnn3)c3c(n2)CCC3)cc1
InChIInChI=1S/C20H16N4O/c21-12-14-6-8-15(9-7-14)13-25-20-11-17(19-5-2-10-22-24-19)16-3-1-4-18(16)23-20/h2,5-11H,1,3-4,13H2
InChIKeyPAJQDTZTHRPSMH-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.48
Rot. Bonds4

About 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile

4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile (PubChem CID 73335859) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile
PubChem CID73335859
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cc(-c3cccnn3)c3c(n2)CCC3)cc1
InChIInChI=1S/C20H16N4O/c21-12-14-6-8-15(9-7-14)13-25-20-11-17(19-5-2-10-22-24-19)16-3-1-4-18(16)23-20/h2,5-11H,1,3-4,13H2
InChIKeyPAJQDTZTHRPSMH-UHFFFAOYSA-N
XLogP3.48
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile (CID 73335859) is 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2cc(-c3cccnn3)c3c(n2)CCC3)cc1.
What is the InChIKey of 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile?
The InChIKey is PAJQDTZTHRPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c21-12-14-6-8-15(9-7-14)13-25-20-11-17(19-5-2-10-22-24-19)16-3-1-4-18(16)23-20/h2,5-11H,1,3-4,13H2.
What are the key properties of 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile?
4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile has a molecular weight of 328.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyridazin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 73335859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).