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

C19H25ClN4O3S — CID 16812327

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H25ClN4O3S/c1-14-12-15(2)24(21-14)16(3)13-19(25)22-8-10-23(11-9-22)28(26,27)18-6-4-17(20)5-7-18/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyVNDYKXWEBOUXOI-UHFFFAOYSA-N
MW424.95 g/mol
LogP2.64
Rot. Bonds5

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

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 16812327) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID16812327
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H25ClN4O3S/c1-14-12-15(2)24(21-14)16(3)13-19(25)22-8-10-23(11-9-22)28(26,27)18-6-4-17(20)5-7-18/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyVNDYKXWEBOUXOI-UHFFFAOYSA-N
XLogP2.64
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 16812327) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is VNDYKXWEBOUXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3S/c1-14-12-15(2)24(21-14)16(3)13-19(25)22-8-10-23(11-9-22)28(26,27)18-6-4-17(20)5-7-18/h4-7,12,16H,8-11,13H2,1-3H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 424.95 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 16812327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).