2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one

C14H15ClN4O — CID 114395520

IUPAC2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCC2)cnn1Cc1cccnc1Cl
InChIInChI=1S/C14H15ClN4O/c15-14-11(4-3-5-16-14)10-19-13(20)8-12(9-17-19)18-6-1-2-7-18/h3-5,8-9H,1-2,6-7,10H2
InChIKeyKTEFIWGIQUFTCY-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.94
Rot. Bonds3

About 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one

2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 114395520) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID114395520
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCC2)cnn1Cc1cccnc1Cl
InChIInChI=1S/C14H15ClN4O/c15-14-11(4-3-5-16-14)10-19-13(20)8-12(9-17-19)18-6-1-2-7-18/h3-5,8-9H,1-2,6-7,10H2
InChIKeyKTEFIWGIQUFTCY-UHFFFAOYSA-N
XLogP1.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-2-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114395515
3-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 114393814
2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114394198
1-(1-benzyl-6-oxopyridazin-4-yl)-N-cyclohexylpiperidine-4-carboxamide
CID 53202291
2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetaldehyde
CID 114396121
1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one
CID 62879655
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
CID 60617185
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72930044
2-(2-hydroxy-2-phenylethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396351
1-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one (CID 114395520) is 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one is O=c1cc(N2CCCC2)cnn1Cc1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is KTEFIWGIQUFTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c15-14-11(4-3-5-16-14)10-19-13(20)8-12(9-17-19)18-6-1-2-7-18/h3-5,8-9H,1-2,6-7,10H2.
What are the key properties of 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one?
2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 290.75 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 114395520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).