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1806680-93-2 | 1H-Pyrazole-4-propanoic acid, 3-(difluoromethyl)-1-methyl-β-oxo-, methyl ester
CAS No: 1806680-93-2 Catalog No: AG00227M MDL No:
Product Description
Catalog Number:
AG00227M
Chemical Name:
1H-Pyrazole-4-propanoic acid, 3-(difluoromethyl)-1-methyl-β-oxo-, methyl ester
CAS Number:
1806680-93-2
Molecular Formula:
C9H10F2N2O3
Molecular Weight:
232.1841
IUPAC Name:
methyl 3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-oxopropanoate
InChI:
InChI=1S/C9H10F2N2O3/c1-13-4-5(8(12-13)9(10)11)6(14)3-7(15)16-2/h4,9H,3H2,1-2H3
InChI Key:
MRFLCHKVXLXROA-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)c1cn(nc1C(F)F)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:
232.066g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.187g/mol
Monoisotopic Mass:
232.066g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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