Basic information
- CAS
309726-08-7- Standard SMILES
Cc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C)cc12- InChIKey
JIYXPYADIQPNIL-UHFFFAOYSA-N- Molecular formula
- C16H16N2O2S
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.09324893
Names & identifiers
- Preferred name
- isopropyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
- IUPAC
- propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
- English name
- isopropyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
- Molecular formula
- C16H16N2O2S
- Molecular weight
- 300.38
Names & synonyms
isopropyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylateISOPROPYL 3-METHYL-1-PHENYL-1H-THIENO(2,3-C)PYRAZOLE-5-CARBOXYLATEHTS08068STK762501AKOS005616217EU-0085709AG-205/13578228SR-01000450818SR-01000450818-1propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylatepropan-2-yl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate1H-Thieno[2,3-c]pyrazole-5-carboxylic acid, 3-methyl-1-phenyl-, 1-methylethyl ester
Database identifiers
- CAS
309726-08-7- PubChem CID
- 765478
- EC Number
- 134-266-5
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 72.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Boiling point
- 383.3 · 383.3±42.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- -0.34 · -0.34±0.40(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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