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

C14H17N3O3S — CID 43342143

IUPAC4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one
SMILESCn1c(-c2ccccc2)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S/c1-16-13(10-5-3-2-4-6-10)12(15)14(18)17(16)11-7-8-21(19,20)9-11/h2-6,11H,7-9,15H2,1H3
InChIKeyXWSMAYOZWTVXRM-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.80
Rot. Bonds2

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

4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one (PubChem CID 43342143) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one
PubChem CID43342143
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one
SMILESCn1c(-c2ccccc2)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S/c1-16-13(10-5-3-2-4-6-10)12(15)14(18)17(16)11-7-8-21(19,20)9-11/h2-6,11H,7-9,15H2,1H3
InChIKeyXWSMAYOZWTVXRM-UHFFFAOYSA-N
XLogP0.80
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.80
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-methyl-5-phenylpyrazol-3-one?
The IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one (CID 43342143) is 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one is Cn1c(-c2ccccc2)c(N)c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one?
The InChIKey is XWSMAYOZWTVXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-16-13(10-5-3-2-4-6-10)12(15)14(18)17(16)11-7-8-21(19,20)9-11/h2-6,11H,7-9,15H2,1H3.
What are the key properties of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one?
4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-phenylpyrazol-3-one has a molecular weight of 307.38 g/mol, XLogP of 0.80, 2 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-methyl-5-phenylpyrazol-3-one is sourced from PubChem (CID 43342143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).