4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one

C9H15N3O3S — CID 18342066

IUPAC4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C9H15N3O3S/c1-6-8(10)9(13)12(11(6)2)7-3-4-16(14,15)5-7/h7H,3-5,10H2,1-2H3
InChIKeyRLUZGAKJJDCKBS-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.56
Rot. Bonds1

About 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one

4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one (PubChem CID 18342066) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one
PubChem CID18342066
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C9H15N3O3S/c1-6-8(10)9(13)12(11(6)2)7-3-4-16(14,15)5-7/h7H,3-5,10H2,1-2H3
InChIKeyRLUZGAKJJDCKBS-UHFFFAOYSA-N
XLogP-0.56
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one?
The IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one (CID 18342066) is 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one is Cc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C.
What is the InChIKey of 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one?
The InChIKey is RLUZGAKJJDCKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-6-8(10)9(13)12(11(6)2)7-3-4-16(14,15)5-7/h7H,3-5,10H2,1-2H3.
What are the key properties of 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one?
4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one has a molecular weight of 245.30 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 18342066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).