3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C12H18N2O4S — CID 16789231

IUPAC3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8-11(3-4-12(15)16)9(2)14(13-8)10-5-6-19(17,18)7-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyOGMBHZHYUKIGDU-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.88
Rot. Bonds4

About 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 16789231) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID16789231
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8-11(3-4-12(15)16)9(2)14(13-8)10-5-6-19(17,18)7-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyOGMBHZHYUKIGDU-UHFFFAOYSA-N
XLogP0.88
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-dimethyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]propanoic acid
CID 105499204
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 125449991
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 16789231) is 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is OGMBHZHYUKIGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-11(3-4-12(15)16)9(2)14(13-8)10-5-6-19(17,18)7-10/h10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 16789231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).