2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

C19H19ClF4N4O3S — CID 55876148

IUPAC2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H19ClF4N4O3S/c20-15-9-13(3-4-16(15)21)32(30,31)27-7-5-26(6-8-27)11-28-18(29)14(19(22,23)24)10-17(25-28)12-1-2-12/h3-4,9-10,12H,1-2,5-8,11H2
InChIKeyGYJDGLAECAZEHX-UHFFFAOYSA-N
MW494.90 g/mol
LogP2.90
Rot. Bonds5

About 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 55876148) has the molecular formula C19H19ClF4N4O3S and a molecular weight of 494.90 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID55876148
Molecular FormulaC19H19ClF4N4O3S
Molecular Weight494.90 g/mol
Exact Mass494.08
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H19ClF4N4O3S/c20-15-9-13(3-4-16(15)21)32(30,31)27-7-5-26(6-8-27)11-28-18(29)14(19(22,23)24)10-17(25-28)12-1-2-12/h3-4,9-10,12H,1-2,5-8,11H2
InChIKeyGYJDGLAECAZEHX-UHFFFAOYSA-N
XLogP2.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(trifluoromethyl)pyridazin-3-one
CID 56816581
2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 55874532
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 55875562
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine
CID 78833769
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (CID 55876148) is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is O=c1c(C(F)(F)F)cc(C2CC2)nn1CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is GYJDGLAECAZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N4O3S/c20-15-9-13(3-4-16(15)21)32(30,31)27-7-5-26(6-8-27)11-28-18(29)14(19(22,23)24)10-17(25-28)12-1-2-12/h3-4,9-10,12H,1-2,5-8,11H2.
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 494.90 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 55876148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).