3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one

C18H21N3O2 — CID 100623367

IUPAC3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CC[C@H](Oc3cccnn3)C2)c1
InChIInChI=1S/C18H21N3O2/c1-14-4-2-5-15(12-14)7-8-18(22)21-11-9-16(13-21)23-17-6-3-10-19-20-17/h2-6,10,12,16H,7-9,11,13H2,1H3/t16-/m0/s1
InChIKeyMKONEQTZPKMHCQ-INIZCTEOSA-N
MW311.38 g/mol
LogP2.40
Rot. Bonds5

About 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one

3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one (PubChem CID 100623367) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one
PubChem CID100623367
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CC[C@H](Oc3cccnn3)C2)c1
InChIInChI=1S/C18H21N3O2/c1-14-4-2-5-15(12-14)7-8-18(22)21-11-9-16(13-21)23-17-6-3-10-19-20-17/h2-6,10,12,16H,7-9,11,13H2,1H3/t16-/m0/s1
InChIKeyMKONEQTZPKMHCQ-INIZCTEOSA-N
XLogP2.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 90637973
2-(3-methoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638339
4-chloro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)butan-1-one
CID 90638218
3-[1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636679
3-cyclopentyl-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one
CID 100620918
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
2-(4-phenylphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638326
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
(E)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100621078
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122256404
1-[3-oxo-3-(3-pyridazin-3-yloxypyrrolidin-1-yl)propyl]pyrimidine-2,4-dione
CID 91627186
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one (CID 100623367) is 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one is Cc1cccc(CCC(=O)N2CC[C@H](Oc3cccnn3)C2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one?
The InChIKey is MKONEQTZPKMHCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14-4-2-5-15(12-14)7-8-18(22)21-11-9-16(13-21)23-17-6-3-10-19-20-17/h2-6,10,12,16H,7-9,11,13H2,1H3/t16-/m0/s1.
What are the key properties of 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one?
3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one has a molecular weight of 311.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100623367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).