4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one

C17H18ClN3O2 — CID 133465286

IUPAC4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one
SMILESC=CCOC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)C1
InChIInChI=1S/C17H18ClN3O2/c1-2-10-23-14-8-9-20(12-14)15-11-19-21(17(22)16(15)18)13-6-4-3-5-7-13/h2-7,11,14H,1,8-10,12H2
InChIKeyNCWNKUHNSYSSEC-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.67
Rot. Bonds5

About 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one

4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one (PubChem CID 133465286) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one
PubChem CID133465286
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one
SMILESC=CCOC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)C1
InChIInChI=1S/C17H18ClN3O2/c1-2-10-23-14-8-9-20(12-14)15-11-19-21(17(22)16(15)18)13-6-4-3-5-7-13/h2-7,11,14H,1,8-10,12H2
InChIKeyNCWNKUHNSYSSEC-UHFFFAOYSA-N
XLogP2.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one (CID 133465286) is 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one is C=CCOC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one?
The InChIKey is NCWNKUHNSYSSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-2-10-23-14-8-9-20(12-14)15-11-19-21(17(22)16(15)18)13-6-4-3-5-7-13/h2-7,11,14H,1,8-10,12H2.
What are the key properties of 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one?
4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one has a molecular weight of 331.80 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 133465286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).