Home Other Building Blocks 1-(TERT-BUTYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

1-(TERT-BUTYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

CAS No.:
142818-02-8
Catalog Number:
AG007KMK
Molecular Formula:
C9H11F3N2O2
Molecular Weight:
236.1910
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Product Description
Catalog Number:
AG007KMK
Chemical Name:
1-(TERT-BUTYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID
CAS Number:
142818-02-8
Molecular Formula:
C9H11F3N2O2
Molecular Weight:
236.1910
MDL Number:
MFCD04124379
IUPAC Name:
1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
InChI:
InChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16)
InChI Key:
LBPZUNLSYYEDFB-UHFFFAOYSA-N
SMILES:
OC(=O)c1cnn(c1C(F)(F)F)C(C)(C)C
Properties
Complexity:
286  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.077g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
236.194g/mol
Monoisotopic Mass:
236.077g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  
Properties