5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H20N4O3S — CID 98364626

IUPAC5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCN(Cc1cc(=O)n2[nH]c(C)cc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O3S/c1-3-17(12-4-5-22(20,21)9-12)8-11-7-14(19)18-13(15-11)6-10(2)16-18/h6-7,12,16H,3-5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyYKLRFZDSSUYNAL-LBPRGKRZSA-N
MW324.41 g/mol
LogP0.34
Rot. Bonds4

About 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98364626) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98364626
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCN(Cc1cc(=O)n2[nH]c(C)cc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O3S/c1-3-17(12-4-5-22(20,21)9-12)8-11-7-14(19)18-13(15-11)6-10(2)16-18/h6-7,12,16H,3-5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyYKLRFZDSSUYNAL-LBPRGKRZSA-N
XLogP0.34
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98364626) is 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCN(Cc1cc(=O)n2[nH]c(C)cc2n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YKLRFZDSSUYNAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-3-17(12-4-5-22(20,21)9-12)8-11-7-14(19)18-13(15-11)6-10(2)16-18/h6-7,12,16H,3-5,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 324.41 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98364626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).