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

C18H19F3N4O2S — CID 122281635

IUPAC3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)14-4-2-5-15(12-14)28(26,27)25-9-7-24(8-10-25)17-11-13-3-1-6-16(13)22-23-17/h2,4-5,11-12H,1,3,6-10H2
InChIKeyXITWNYUMXIMLHP-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.49
Rot. Bonds3

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

3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine (PubChem CID 122281635) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
PubChem CID122281635
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)14-4-2-5-15(12-14)28(26,27)25-9-7-24(8-10-25)17-11-13-3-1-6-16(13)22-23-17/h2,4-5,11-12H,1,3,6-10H2
InChIKeyXITWNYUMXIMLHP-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281647
methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate
CID 122281720
3-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281648
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
5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 122281731
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91632710
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281614
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 122281139
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine (CID 122281635) is 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(nn2)CCC3)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The InChIKey is XITWNYUMXIMLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c19-18(20,21)14-4-2-5-15(12-14)28(26,27)25-9-7-24(8-10-25)17-11-13-3-1-6-16(13)22-23-17/h2,4-5,11-12H,1,3,6-10H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine has a molecular weight of 412.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine is sourced from PubChem (CID 122281635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).