3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine

C18H19F3N4O3S — CID 122281647

IUPAC3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)28-14-4-6-15(7-5-14)29(26,27)25-10-8-24(9-11-25)17-12-13-2-1-3-16(13)22-23-17/h4-7,12H,1-3,8-11H2
InChIKeySGDDOIXHAHAACQ-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.37
Rot. Bonds4

About 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine

3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine (PubChem CID 122281647) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
PubChem CID122281647
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C18H19F3N4O3S/c19-18(20,21)28-14-4-6-15(7-5-14)29(26,27)25-10-8-24(9-11-25)17-12-13-2-1-3-16(13)22-23-17/h4-7,12H,1-3,8-11H2
InChIKeySGDDOIXHAHAACQ-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281635
1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 122281664
3-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281648
3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281709
5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 122281731
methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate
CID 122281720
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281614
4-[6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968934
N-ethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 122350710
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281734
4-pyrazol-1-yl-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121072473
N-pyridin-2-yl-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 121064974

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine (CID 122281647) is 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine.
What is the SMILES notation for 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The canonical SMILES for 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc3c(nn2)CCC3)CC1.
What is the InChIKey of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The InChIKey is SGDDOIXHAHAACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c19-18(20,21)28-14-4-6-15(7-5-14)29(26,27)25-10-8-24(9-11-25)17-12-13-2-1-3-16(13)22-23-17/h4-7,12H,1-3,8-11H2.
What are the key properties of 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine has a molecular weight of 428.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine is sourced from PubChem (CID 122281647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).