3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C14H20ClN3O3 — CID 90639066

IUPAC3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(OC2CCN(C(=O)C(C)(C)CCl)C2)nn1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,9-15)13(19)18-7-6-10(8-18)21-12-5-4-11(20-3)16-17-12/h4-5,10H,6-9H2,1-3H3
InChIKeyQCEGUMBVLNCNGL-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.73
Rot. Bonds5

About 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 90639066) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID90639066
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(OC2CCN(C(=O)C(C)(C)CCl)C2)nn1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,9-15)13(19)18-7-6-10(8-18)21-12-5-4-11(20-3)16-17-12/h4-5,10H,6-9H2,1-3H3
InChIKeyQCEGUMBVLNCNGL-UHFFFAOYSA-N
XLogP1.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639063
2-(4-chlorophenoxy)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90639127
3-cyclopentyl-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639054
3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one
CID 122259763
1-[4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 100630799
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 91627533
(2-chlorophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639091
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 91627534
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91627450
2-(4-fluorophenyl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 90639141
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254
(4-butylcyclohexyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639058

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 90639066) is 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(OC2CCN(C(=O)C(C)(C)CCl)C2)nn1.
What is the InChIKey of 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QCEGUMBVLNCNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,9-15)13(19)18-7-6-10(8-18)21-12-5-4-11(20-3)16-17-12/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 313.79 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90639066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).