2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid

C12H18N2O4S — CID 54861330

IUPAC2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid
SMILESCc1nn(C2(C)CCS(=O)(=O)C2)c(C)c1CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8-10(6-11(15)16)9(2)14(13-8)12(3)4-5-19(17,18)7-12/h4-7H2,1-3H3,(H,15,16)
InChIKeyYJRUXODMODGZFG-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.66
Rot. Bonds3

About 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid (PubChem CID 54861330) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid
PubChem CID54861330
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid
SMILESCc1nn(C2(C)CCS(=O)(=O)C2)c(C)c1CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8-10(6-11(15)16)9(2)14(13-8)12(3)4-5-19(17,18)7-12/h4-7H2,1-3H3,(H,15,16)
InChIKeyYJRUXODMODGZFG-UHFFFAOYSA-N
XLogP0.66
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]propanoate
CID 61381092
[5-chloro-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methanol
CID 60923733
3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine
CID 60923365
2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid
CID 63354310
5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 62320847
4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide
CID 116647223
2-methyl-N-[[5-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
CID 66439708
2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65498209
3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide
CID 103084470
5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
CID 54861415
N-methyl-1-[1-(3-methyl-1,1-dioxothiolan-3-yl)tetrazol-5-yl]methanamine
CID 62761339
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid (CID 54861330) is 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid is Cc1nn(C2(C)CCS(=O)(=O)C2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid?
The InChIKey is YJRUXODMODGZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-10(6-11(15)16)9(2)14(13-8)12(3)4-5-19(17,18)7-12/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid has a molecular weight of 286.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 54861330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).