3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine

C19H18F6N4O2S — CID 122279749

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(C3CC3)nn2)CC1
InChIInChI=1S/C19H18F6N4O2S/c20-18(21,22)13-9-14(19(23,24)25)11-15(10-13)32(30,31)29-7-5-28(6-8-29)17-4-3-16(26-27-17)12-1-2-12/h3-4,9-12H,1-2,5-8H2
InChIKeyALSTZKJBLUCWMX-UHFFFAOYSA-N
MW480.43 g/mol
LogP3.90
Rot. Bonds4

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine

3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine (PubChem CID 122279749) has the molecular formula C19H18F6N4O2S and a molecular weight of 480.43 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine
PubChem CID122279749
Molecular FormulaC19H18F6N4O2S
Molecular Weight480.43 g/mol
Exact Mass480.11
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(C3CC3)nn2)CC1
InChIInChI=1S/C19H18F6N4O2S/c20-18(21,22)13-9-14(19(23,24)25)11-15(10-13)32(30,31)29-7-5-28(6-8-29)17-4-3-16(26-27-17)12-1-2-12/h3-4,9-12H,1-2,5-8H2
InChIKeyALSTZKJBLUCWMX-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine
CID 122279803
3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine
CID 121060870
3-cyclopropyl-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279758
3-cyclopropyl-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279744
1-[5-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 122279785
3-cyclopropyl-6-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279772
3-cyclopropyl-6-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 119105960
3-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridazine
CID 171327910
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-fluorophenyl)piperazine
CID 26946811
8-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]sulfonylquinoline
CID 122279795
4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
CID 21314935
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine (CID 122279749) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine is O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(C3CC3)nn2)CC1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine?
The InChIKey is ALSTZKJBLUCWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O2S/c20-18(21,22)13-9-14(19(23,24)25)11-15(10-13)32(30,31)29-7-5-28(6-8-29)17-4-3-16(26-27-17)12-1-2-12/h3-4,9-12H,1-2,5-8H2.
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine?
3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine has a molecular weight of 480.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine is sourced from PubChem (CID 122279749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).