2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

C13H18ClN3O2 — CID 103065892

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCC(OC)C2)cc1=O
InChIInChI=1S/C13H18ClN3O2/c1-10(6-14)8-17-13(18)5-11(7-15-17)16-4-3-12(9-16)19-2/h5,7,12H,1,3-4,6,8-9H2,2H3
InChIKeyMXHPZVFAOOITQI-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.26
Rot. Bonds5

About 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (PubChem CID 103065892) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
PubChem CID103065892
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESC=C(CCl)Cn1ncc(N2CCC(OC)C2)cc1=O
InChIInChI=1S/C13H18ClN3O2/c1-10(6-14)8-17-13(18)5-11(7-15-17)16-4-3-12(9-16)19-2/h5,7,12H,1,3-4,6,8-9H2,2H3
InChIKeyMXHPZVFAOOITQI-UHFFFAOYSA-N
XLogP1.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(Chloromethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 103065882
2-[2-(Chloromethyl)prop-2-enyl]-5-morpholin-4-ylpyridazin-3-one
CID 103065884
2-[2-(Chloromethyl)prop-2-enyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 103065885
2-[2-(Chloromethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103065890
2-[2-(Chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891
2-[2-(Aminomethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 103073104
5-(3-Methoxypyrrolidin-1-yl)-2-[2-(methylaminomethyl)prop-2-enyl]pyridazin-3-one
CID 103073106
5-(3-Methoxypyrrolidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074107
2-[(2R)-2-hydroxypropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920982
2-[(2S)-2-hydroxypropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920983
2-[2-(2-Chloroethoxy)ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 113579371
2-(5-Chloropentyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 113579394

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (CID 103065892) is 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is C=C(CCl)Cn1ncc(N2CCC(OC)C2)cc1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The InChIKey is MXHPZVFAOOITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-10(6-14)8-17-13(18)5-11(7-15-17)16-4-3-12(9-16)19-2/h5,7,12H,1,3-4,6,8-9H2,2H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one has a molecular weight of 283.76 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 103065892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).