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

C9H15N3O2S — CID 105486942

IUPAC1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1ccnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-10-6-8-2-4-11-12(8)9-3-5-15(13,14)7-9/h2,4,9-10H,3,5-7H2,1H3
InChIKeyUPYPHMLKBGHSPO-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.04
Rot. Bonds3

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

1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 105486942) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID105486942
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1ccnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-10-6-8-2-4-11-12(8)9-3-5-15(13,14)7-9/h2,4,9-10H,3,5-7H2,1H3
InChIKeyUPYPHMLKBGHSPO-UHFFFAOYSA-N
XLogP-0.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine (CID 105486942) is 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine is CNCc1ccnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is UPYPHMLKBGHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-10-6-8-2-4-11-12(8)9-3-5-15(13,14)7-9/h2,4,9-10H,3,5-7H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine?
1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 229.30 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 105486942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).