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1004643-64-4 | 1H-Pyrazole-3-carboxylic acid, 1-(difluoromethyl)-5-methyl-
CAS No: 1004643-64-4 Catalog No: AG00021Y MDL No:MFCD04970128
Product Description
Catalog Number:
AG00021Y
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 1-(difluoromethyl)-5-methyl-
CAS Number:
1004643-64-4
Molecular Formula:
C6H6F2N2O2
Molecular Weight:
176.1208
MDL Number:
MFCD04970128
IUPAC Name:
1-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C6H6F2N2O2/c1-3-2-4(5(11)12)9-10(3)6(7)8/h2,6H,1H3,(H,11,12)
InChI Key:
TUXYFJUEAARJQQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1nn(c(c1)C)C(F)F
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.123g/mol
Monoisotopic Mass:
176.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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