4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one

C25H28FN5O2S — CID 118350924

IUPAC4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(OCC2(CF)CC2)c(N2CCN(SCc3ccccn3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C25H28FN5O2S/c26-18-25(9-10-25)19-33-23-22(16-28-31(24(23)32)21-7-2-1-3-8-21)29-12-14-30(15-13-29)34-17-20-6-4-5-11-27-20/h1-8,11,16H,9-10,12-15,17-19H2
InChIKeyMVBHOLQCHHCQNF-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.73
Rot. Bonds9

About 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one

4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 118350924) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one
PubChem CID118350924
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(OCC2(CF)CC2)c(N2CCN(SCc3ccccn3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C25H28FN5O2S/c26-18-25(9-10-25)19-33-23-22(16-28-31(24(23)32)21-7-2-1-3-8-21)29-12-14-30(15-13-29)34-17-20-6-4-5-11-27-20/h1-8,11,16H,9-10,12-15,17-19H2
InChIKeyMVBHOLQCHHCQNF-UHFFFAOYSA-N
XLogP3.73
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
CID 118351090
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350972
2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 118350911
2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one
CID 118351020
2-(3-ethenylphenyl)-4-[(1-methylcyclopropyl)methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 145478723
5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
CID 70881027
5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one
CID 145479481
CID 163513563
CID 163513563
4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one
CID 118350473
N-[2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 26681882
4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one
CID 118350533

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one (CID 118350924) is 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one is O=c1c(OCC2(CF)CC2)c(N2CCN(SCc3ccccn3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is MVBHOLQCHHCQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c26-18-25(9-10-25)19-33-23-22(16-28-31(24(23)32)21-7-2-1-3-8-21)29-12-14-30(15-13-29)34-17-20-6-4-5-11-27-20/h1-8,11,16H,9-10,12-15,17-19H2.
What are the key properties of 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one?
4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 481.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(fluoromethyl)cyclopropyl]methoxy]-2-phenyl-5-[4-(pyridin-2-ylmethylsulfanyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 118350924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).