Basic information
- CAS
68430-93-3- Standard SMILES
Cc1ccc(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1- InChIKey
VYXJMOPDZFQVSZ-UHFFFAOYSA-N- Molecular formula
- C17H14N2O2
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.10552769
Names & identifiers
- Preferred name
- (2-hydroxy-5-methylphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
- IUPAC
- (2-hydroxy-5-methylphenyl)-(1-phenylpyrazol-4-yl)methanone
- English name
- (2-HYDROXY-5-METHYLPHENYL)(1-PHENYL-1H-PYRAZOL-4-YL)METHANONE
- Molecular formula
- C17H14N2O2
- Molecular weight
- 278.31
Names & synonyms
68430-93-3(2-hydroxy-5-methylphenyl)(1-phenyl-1H-pyrazol-4-yl)methanoneSBB001120Methanone, (2-hydroxy-5-methylphenyl)(1-phenyl-1H-pyrazol-4-yl)-2-hydroxy-5-methylphenyl 1-phenylpyrazol-4-yl ketone(2-hydroxy-5-methylphenyl)-(1-phenylpyrazol-4-yl)methanoneMLS000540816SCHEMBL1994898CHEMBL1579134DTXSID20350958VYXJMOPDZFQVSZ-UHFFFAOYSA-NHMS2283B10
Show more names
TIMTEC-BB SBB0011201-PHENYL-4(2-HYDROXY-5-METHYLBENZOYL)PYRAZOLE4-(2-HYDROXY-5-METHYLBENZOYL)-1-PHENYLPYRAZOLEJRH-02202, (2-Hydroxy-5-methylphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone, 97%
AKOS000275949SMR000162439ST096994AN-829/36412051(2-hydroxy-5-methylphenyl)-(1-phenyl-1H-pyrazol-4-yl)-methanone
Database identifiers
- CAS
68430-93-3
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- form
- solid
- InChI
- 1S/C17H14N2O2/c1-12-7-8-16(20)15(9-12)17(21)13-10-18-19(11-13)14-5-3-2-4-6-14/h2-11,20H,1H3
- InChIKey
- VYXJMOPDZFQVSZ-UHFFFAOYSA-N
- SMILES
- O=C(C1=CC(C)=CC=C1O)C2=CN(N=C2)C3=CC=CC=C3
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H410
- Precautionary statements
- 261 · P261-P273-P280-P302+P352-P333+P313-P391
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Skin Sens. 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Skin Sens. 1
- Precautionary statements
- P261-P273-P280-P302+P352-P333+P313-P391
Chemistry & industry
Suppliers2 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
Related reactions
1 records
Compound notes
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