N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide

C15H25N3O3S — CID 71993639

IUPACN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide
SMILESCC(C)(C)CCCC(=O)Nc1ccnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H25N3O3S/c1-15(2,3)8-4-5-14(19)17-13-6-9-16-18(13)12-7-10-22(20,21)11-12/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,17,19)
InChIKeyJDZLOCHJSUJZPL-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.40
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide

N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide (PubChem CID 71993639) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide
PubChem CID71993639
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide
SMILESCC(C)(C)CCCC(=O)Nc1ccnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H25N3O3S/c1-15(2,3)8-4-5-14(19)17-13-6-9-16-18(13)12-7-10-22(20,21)11-12/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,17,19)
InChIKeyJDZLOCHJSUJZPL-UHFFFAOYSA-N
XLogP2.40
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide (CID 71993639) is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide is CC(C)(C)CCCC(=O)Nc1ccnn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide?
The InChIKey is JDZLOCHJSUJZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-15(2,3)8-4-5-14(19)17-13-6-9-16-18(13)12-7-10-22(20,21)11-12/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,17,19).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide?
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide has a molecular weight of 327.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide is sourced from PubChem (CID 71993639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).