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25016-16-4 | Ethanone, 1-(1H-pyrazol-4-yl)-
CAS No: 25016-16-4 Catalog No: AG002Q7I MDL No:MFCD09878739
Product Description
Catalog Number:
AG002Q7I
Chemical Name:
Ethanone, 1-(1H-pyrazol-4-yl)-
CAS Number:
25016-16-4
Molecular Formula:
C5H6N2O
Molecular Weight:
110.1139
MDL Number:
MFCD09878739
IUPAC Name:
1-(1H-pyrazol-4-yl)ethanone
InChI:
InChI=1S/C5H6N2O/c1-4(8)5-2-6-7-3-5/h2-3H,1H3,(H,6,7)
InChI Key:
SSGVCJCDGSZFJI-UHFFFAOYSA-N
SMILES:
CC(=O)c1c[nH]nc1
Properties
Complexity:
103
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
110.048g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
110.116g/mol
Monoisotopic Mass:
110.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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