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21074-40-8 | 3H-Pyrazol-3-one, 1,2-dihydro-1-(phenylmethyl)-
CAS No: 21074-40-8 Catalog No: AG002KY6 MDL No:MFCD26743530
Product Description
Catalog Number:
AG002KY6
Chemical Name:
3H-Pyrazol-3-one, 1,2-dihydro-1-(phenylmethyl)-
CAS Number:
21074-40-8
Molecular Formula:
C10H10N2O
Molecular Weight:
174.1992
MDL Number:
MFCD26743530
IUPAC Name:
2-benzyl-1H-pyrazol-5-one
InChI:
InChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
InChI Key:
GDYVSJJYOYUODR-UHFFFAOYSA-N
SMILES:
O=c1ccn([nH]1)Cc1ccccc1
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.203g/mol
Monoisotopic Mass:
174.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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