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

C8H13N3O3S — CID 103994819

IUPAC4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1N
InChIInChI=1S/C8H13N3O3S/c1-5-7(9)8(12)11(10-5)6-2-3-15(13,14)4-6/h6,10H,2-4,9H2,1H3
InChIKeyVKTLSGVTLNXARN-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.57
Rot. Bonds1

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

4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 103994819) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID103994819
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1N
InChIInChI=1S/C8H13N3O3S/c1-5-7(9)8(12)11(10-5)6-2-3-15(13,14)4-6/h6,10H,2-4,9H2,1H3
InChIKeyVKTLSGVTLNXARN-UHFFFAOYSA-N
XLogP-0.57
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-cyclohexyl-5-methyl-1H-pyrazol-3-one
CID 112693118
4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 103994824
4-amino-5-methyl-2-(oxolan-3-yl)-1H-pyrazol-3-one
CID 130570292
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52995656
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 135649314
2-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933744
4-[(3-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135649319
2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933763
4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135924784
2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66022906
2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione
CID 3655322
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 136879597

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 103994819) is 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1N.
What is the InChIKey of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is VKTLSGVTLNXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-5-7(9)8(12)11(10-5)6-2-3-15(13,14)4-6/h6,10H,2-4,9H2,1H3.
What are the key properties of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 231.28 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 103994819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).