3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine

C11H19N3O2S — CID 55111824

IUPAC3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine
SMILESCC1(n2cc(CCCN)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-11(4-6-17(15,16)9-11)14-8-10(7-13-14)3-2-5-12/h7-8H,2-6,9,12H2,1H3
InChIKeyQKQDQZPPSWAJEO-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.31
Rot. Bonds4

About 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine

3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine (PubChem CID 55111824) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine
PubChem CID55111824
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine
SMILESCC1(n2cc(CCCN)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-11(4-6-17(15,16)9-11)14-8-10(7-13-14)3-2-5-12/h7-8H,2-6,9,12H2,1H3
InChIKeyQKQDQZPPSWAJEO-UHFFFAOYSA-N
XLogP0.31
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine (CID 55111824) is 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine is CC1(n2cc(CCCN)cn2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine?
The InChIKey is QKQDQZPPSWAJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-11(4-6-17(15,16)9-11)14-8-10(7-13-14)3-2-5-12/h7-8H,2-6,9,12H2,1H3.
What are the key properties of 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine?
3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine has a molecular weight of 257.36 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 55111824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).