tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
Basic information
- CAS
5852-36-8- Standard SMILES
CC1=NN(C(=O)OC(C)(C)C)C(O)(c2ccc(C)cc2)C1- InChIKey
XZXKFSJGLQYDGY-UHFFFAOYSA-N- Molecular formula
- C16H22N2O3
- Average molar mass
- 290.36 g/mol
- Monoisotopic mass
- 290.16304257
Names & identifiers
- Preferred name
- tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
- IUPAC
- tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
Names & synonyms
5852-36-8tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylatetert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carboxylateCBMicro_007280Oprea1_352139Oprea1_487254DTXSID80974073SMSF0011817MFCD02214364STK045840AKOS005384495BIM-0007285.P001
Show more names
ZINC000000237486ZINC000000237490AG-690/13920064SR-01000319529Cc1ccc(cc1)C1(O)CC(=NN1C(=O)OC(C)(C)C)CSR-01000319529-1CC1=NN(C(C1)(C2=CC=C(C=C2)C)O)C(=O)OC(C)(C)CTERTBUTYL5HYDROXY3METHYL5(4METHYLPHENYL)4HPYRAZOLE1CARBOXYLATE
Database identifiers
- CAS
5852-36-8- PubChem CID
- 3131606
- DTXSID
DTXSID80974073
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 433
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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