methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate

C14H22N2O4S — CID 61381092

IUPACmethyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(C2(C)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C14H22N2O4S/c1-10-12(5-6-13(17)20-4)11(2)16(15-10)14(3)7-8-21(18,19)9-14/h5-9H2,1-4H3
InChIKeySTUCOONTHFFTHP-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.14
Rot. Bonds4

About methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate

methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate (PubChem CID 61381092) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate
PubChem CID61381092
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(C2(C)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C14H22N2O4S/c1-10-12(5-6-13(17)20-4)11(2)16(15-10)14(3)7-8-21(18,19)9-14/h5-9H2,1-4H3
InChIKeySTUCOONTHFFTHP-UHFFFAOYSA-N
XLogP1.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate (CID 61381092) is methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(C2(C)CCS(=O)(=O)C2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate?
The InChIKey is STUCOONTHFFTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-12(5-6-13(17)20-4)11(2)16(15-10)14(3)7-8-21(18,19)9-14/h5-9H2,1-4H3.
What are the key properties of methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate has a molecular weight of 314.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 61381092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).