1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

C11H19N3O2S — CID 7129304

IUPAC1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyBYYKHXCNLUDEOJ-JTQLQIEISA-N
MW257.36 g/mol
LogP0.58
Rot. Bonds3

About 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 7129304) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
PubChem CID7129304
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyBYYKHXCNLUDEOJ-JTQLQIEISA-N
XLogP0.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (CID 7129304) is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is CNCc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is BYYKHXCNLUDEOJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 257.36 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 7129304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).