methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate

C14H22N2O4S — CID 65296313

IUPACmethyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C14H22N2O4S/c1-9(14(17)20-4)7-13-10(2)15-16(11(13)3)12-5-6-21(18,19)8-12/h9,12H,5-8H2,1-4H3
InChIKeyHVLNDBLUNBPWKP-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.21
Rot. Bonds4

About methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate

methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate (PubChem CID 65296313) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
PubChem CID65296313
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C14H22N2O4S/c1-9(14(17)20-4)7-13-10(2)15-16(11(13)3)12-5-6-21(18,19)8-12/h9,12H,5-8H2,1-4H3
InChIKeyHVLNDBLUNBPWKP-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
3-(1-cycloheptyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoic acid
CID 65295795
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
methyl 5-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16574247
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 62728955
(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 125449991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate (CID 65296313) is methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate is COC(=O)C(C)Cc1c(C)nn(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
The InChIKey is HVLNDBLUNBPWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(14(17)20-4)7-13-10(2)15-16(11(13)3)12-5-6-21(18,19)8-12/h9,12H,5-8H2,1-4H3.
What are the key properties of methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate has a molecular weight of 314.41 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 65296313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).