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113657-16-2 | 3H-Pyrazol-3-one, 1,2-dihydro-4-(hydroxymethyl)-1-phenyl-
CAS No: 113657-16-2 Catalog No: AG000980 MDL No:
Product Description
Catalog Number:
AG000980
Chemical Name:
3H-Pyrazol-3-one, 1,2-dihydro-4-(hydroxymethyl)-1-phenyl-
CAS Number:
113657-16-2
Molecular Formula:
C10H10N2O2
Molecular Weight:
190.1986
IUPAC Name:
4-(hydroxymethyl)-2-phenyl-1H-pyrazol-5-one
InChI:
InChI=1S/C10H10N2O2/c13-7-8-6-12(11-10(8)14)9-4-2-1-3-5-9/h1-6,13H,7H2,(H,11,14)
InChI Key:
DNJFLRMKWKZCCA-UHFFFAOYSA-N
SMILES:
OCc1cn([nH]c1=O)c1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.074g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
190.202g/mol
Monoisotopic Mass:
190.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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