3-[1,3-Dimethyl-5-[methyl(tetrahydro-1,1-dioxido-3-thienyl)amino]-1H-pyrazol-4-yl]-2-propenoic acid
Basic information
- CAS
1158093-69-6- Standard SMILES
Cc1nn(C)c(N(C)C2CCS(=O)(=O)C2)c1C=CC(=O)O- InChIKey
XUQVGSUVYJDPJQ-UHFFFAOYSA-N- Molecular formula
- C13H19N3O4S
- Average molar mass
- 313.37 g/mol
- Monoisotopic mass
- 313.10962727
Names & identifiers
- Preferred name
- 3-[1,3-Dimethyl-5-[methyl(tetrahydro-1,1-dioxido-3-thienyl)amino]-1H-pyrazol-4-yl]-2-propenoic acid
- IUPAC
- 3-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
Names & synonyms
DTXSID9011140631158093-69-63-[1,3-Dimethyl-5-[methyl(tetrahydro-1,1-dioxido-3-thienyl)amino]-1H-pyrazol-4-yl]-2-propenoic acid3-{5-[(1,1-Dioxo-1lambda~6~-thiolan-3-yl)(methyl)amino]-1,3-dimethyl-1H-pyrazol-4-yl}prop-2-enoic acid
Database identifiers
- CAS
1158093-69-6- PubChem CID
- 74886563
- DTXSID
DTXSID901114063
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 528
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Compound notes
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