5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C18H27N5O4S — CID 90506778

IUPAC5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2CCC(=O)N2)CC1
InChIInChI=1S/C18H27N5O4S/c1-12-17(13(2)23(20-12)14-5-10-28(26,27)11-14)21-6-8-22(9-7-21)18(25)15-3-4-16(24)19-15/h14-15H,3-11H2,1-2H3,(H,19,24)
InChIKeyBMTFFUHGCWDBCO-UHFFFAOYSA-N
MW409.51 g/mol
LogP-0.21
Rot. Bonds3

About 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 90506778) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID90506778
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2CCC(=O)N2)CC1
InChIInChI=1S/C18H27N5O4S/c1-12-17(13(2)23(20-12)14-5-10-28(26,27)11-14)21-6-8-22(9-7-21)18(25)15-3-4-16(24)19-15/h14-15H,3-11H2,1-2H3,(H,19,24)
InChIKeyBMTFFUHGCWDBCO-UHFFFAOYSA-N
XLogP-0.21
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 90506778) is 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2CCC(=O)N2)CC1.
What is the InChIKey of 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is BMTFFUHGCWDBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-12-17(13(2)23(20-12)14-5-10-28(26,27)11-14)21-6-8-22(9-7-21)18(25)15-3-4-16(24)19-15/h14-15H,3-11H2,1-2H3,(H,19,24).
What are the key properties of 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?
5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 409.51 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90506778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).