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116344-16-2,MFCD09971441
Catalog No.:AA000C74
116344-16-2 | 5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
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Technical Information
Catalog Number:
AA000C74
Chemical Name:
5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CAS Number:
116344-16-2
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD09971441
IUPAC Name:
5-ethyl-1-phenylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C12H12N2O2/c1-2-11-10(12(15)16)8-13-14(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
InChI Key:
VFLMYSWXEOLIOB-UHFFFAOYSA-N
SMILES:
CCc1c(cnn1c1ccccc1)C(=O)O
Properties
Computed Properties
 
Complexity:
251  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  

Synonyms
 
5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid 
116344-16-2 
ZINC6773590 
AKOS009175153 
MCULE-6264094553 
NE34692 
5-ethyl-1-phenylpyrazole-4-carboxylic acid 
EN300-31265 
Z324553166 
5-Ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid, AldrichCPR 
CID8078883 
5-ethyl-1-phenyl-pyrazole-4-carboxylic Acid 
1H-Pyrazole-4-carboxylic acid, 5-ethyl-1-phenyl- 
ACMC-20mm9b 
AC1OZE8U 
AC1Q2SUP 
SCHEMBL1905624 
CTK0C5488 
DTXSID30429063 
VFLMYSWXEOLIOB-UHFFFAOYSA-N 
Literature
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