6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile

C18H20N4O — CID 133418949

IUPAC6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(OCCCc3ccccc3)C2)nn1
InChIInChI=1S/C18H20N4O/c19-13-16-8-9-18(21-20-16)22-11-10-17(14-22)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,17H,4,7,10-12,14H2
InChIKeyFXSVFKRTRDDWFV-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.58
Rot. Bonds6

About 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile

6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 133418949) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile
PubChem CID133418949
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(OCCCc3ccccc3)C2)nn1
InChIInChI=1S/C18H20N4O/c19-13-16-8-9-18(21-20-16)22-11-10-17(14-22)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,17H,4,7,10-12,14H2
InChIKeyFXSVFKRTRDDWFV-UHFFFAOYSA-N
XLogP2.58
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 133418949) is 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile is N#Cc1ccc(N2CCC(OCCCc3ccccc3)C2)nn1.
What is the InChIKey of 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is FXSVFKRTRDDWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c19-13-16-8-9-18(21-20-16)22-11-10-17(14-22)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,17H,4,7,10-12,14H2.
What are the key properties of 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile?
6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133418949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).