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543739-84-0 | 1H-Pyrazole-4-carboxylic acid, 3-(trifluoromethyl)-
CAS No: 543739-84-0 Catalog No: AG000QNF MDL No:MFCD00661951
Product Description
Catalog Number:
AG000QNF
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-(trifluoromethyl)-
CAS Number:
543739-84-0
Molecular Formula:
C5H3F3N2O2
Molecular Weight:
180.0847
MDL Number:
MFCD00661951
IUPAC Name:
5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
InChI:
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
InChI Key:
VHKMTORCXXPIFI-UHFFFAOYSA-N
SMILES:
OC(=O)c1c[nH]nc1C(F)(F)F
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.015g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.086g/mol
Monoisotopic Mass:
180.015g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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