3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C20H27ClN4O3S — CID 2984996

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1
InChIInChI=1S/C20H27ClN4O3S/c1-14-5-7-18(8-6-14)29(27,28)24-11-9-23(10-12-24)19(26)13-15(2)25-17(4)20(21)16(3)22-25/h5-8,15H,9-13H2,1-4H3
InChIKeyAOBAPUJDCGUCGA-UHFFFAOYSA-N
MW438.98 g/mol
LogP2.95
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 2984996) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID2984996
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1
InChIInChI=1S/C20H27ClN4O3S/c1-14-5-7-18(8-6-14)29(27,28)24-11-9-23(10-12-24)19(26)13-15(2)25-17(4)20(21)16(3)22-25/h5-8,15H,9-13H2,1-4H3
InChIKeyAOBAPUJDCGUCGA-UHFFFAOYSA-N
XLogP2.95
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 2984996) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is AOBAPUJDCGUCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-14-5-7-18(8-6-14)29(27,28)24-11-9-23(10-12-24)19(26)13-15(2)25-17(4)20(21)16(3)22-25/h5-8,15H,9-13H2,1-4H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 438.98 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 2984996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).