1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine

C22H23ClF2N4O2S — CID 3726838

IUPAC1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClF2N4O2S/c1-15-21(22(23)27(2)26-15)32(30,31)29-13-11-28(12-14-29)20(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h3-10,20H,11-14H2,1-2H3
InChIKeyORKWDWFBLQGLRA-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.76
Rot. Bonds5

About 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine

1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 3726838) has the molecular formula C22H23ClF2N4O2S and a molecular weight of 480.97 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
PubChem CID3726838
Molecular FormulaC22H23ClF2N4O2S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClF2N4O2S/c1-15-21(22(23)27(2)26-15)32(30,31)29-13-11-28(12-14-29)20(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h3-10,20H,11-14H2,1-2H3
InChIKeyORKWDWFBLQGLRA-UHFFFAOYSA-N
XLogP3.76
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine (CID 3726838) is 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is ORKWDWFBLQGLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2S/c1-15-21(22(23)27(2)26-15)32(30,31)29-13-11-28(12-14-29)20(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h3-10,20H,11-14H2,1-2H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 480.97 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 3726838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).