2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one

C15H25N5O3S — CID 72848912

IUPAC2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1)n1cccn1
InChIInChI=1S/C15H25N5O3S/c1-2-14(20-9-5-6-16-20)15(21)17-10-12-19(13-11-17)24(22,23)18-7-3-4-8-18/h5-6,9,14H,2-4,7-8,10-13H2,1H3
InChIKeyJBOCWFPLNCQVMR-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.32
Rot. Bonds5

About 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one

2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 72848912) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID72848912
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1)n1cccn1
InChIInChI=1S/C15H25N5O3S/c1-2-14(20-9-5-6-16-20)15(21)17-10-12-19(13-11-17)24(22,23)18-7-3-4-8-18/h5-6,9,14H,2-4,7-8,10-13H2,1H3
InChIKeyJBOCWFPLNCQVMR-UHFFFAOYSA-N
XLogP0.32
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one (CID 72848912) is 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one is CCC(C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1)n1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is JBOCWFPLNCQVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-2-14(20-9-5-6-16-20)15(21)17-10-12-19(13-11-17)24(22,23)18-7-3-4-8-18/h5-6,9,14H,2-4,7-8,10-13H2,1H3.
What are the key properties of 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one?
2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 355.46 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 72848912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).