4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C17H16ClF3N4O2 — CID 133465469

IUPAC4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESC=CCOC1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1
InChIInChI=1S/C17H16ClF3N4O2/c1-2-7-27-12-5-6-24(10-12)13-9-23-25(16(26)15(13)18)14-4-3-11(8-22-14)17(19,20)21/h2-4,8-9,12H,1,5-7,10H2
InChIKeyMBIRORGOKKRHNL-UHFFFAOYSA-N
MW400.79 g/mol
LogP3.08
Rot. Bonds5

About 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133465469) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133465469
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESC=CCOC1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1
InChIInChI=1S/C17H16ClF3N4O2/c1-2-7-27-12-5-6-24(10-12)13-9-23-25(16(26)15(13)18)14-4-3-11(8-22-14)17(19,20)21/h2-4,8-9,12H,1,5-7,10H2
InChIKeyMBIRORGOKKRHNL-UHFFFAOYSA-N
XLogP3.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048613
4-chloro-2-phenyl-5-(3-prop-2-enoxypyrrolidin-1-yl)pyridazin-3-one
CID 133465286
2-[1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperidin-3-yl]acetamide
CID 133355966
4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133285388
5-chloro-6-oxo-4-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazine
CID 52874102
4-chloro-5-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 56684792
4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55431884
4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55827052
2-[4-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperazin-1-yl]-N-methylacetamide
CID 55431755
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 36657990
4-chloro-5-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 25354922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133465469) is 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is C=CCOC1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is MBIRORGOKKRHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-2-7-27-12-5-6-24(10-12)13-9-23-25(16(26)15(13)18)14-4-3-11(8-22-14)17(19,20)21/h2-4,8-9,12H,1,5-7,10H2.
What are the key properties of 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 400.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133465469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).