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125161-02-6 | 1H-Pyrazole-3-propanol, 5-(4-bromophenyl)-
CAS No: 125161-02-6 Catalog No: AG000NA4 MDL No:
Product Description
Catalog Number:
AG000NA4
Chemical Name:
1H-Pyrazole-3-propanol, 5-(4-bromophenyl)-
CAS Number:
125161-02-6
Molecular Formula:
C12H13BrN2O
Molecular Weight:
281.1484
IUPAC Name:
3-[3-(4-bromophenyl)-1H-pyrazol-5-yl]propan-1-ol
InChI:
InChI=1S/C12H13BrN2O/c13-10-5-3-9(4-6-10)12-8-11(14-15-12)2-1-7-16/h3-6,8,16H,1-2,7H2,(H,14,15)
InChI Key:
LGUVGJXBBQASQE-UHFFFAOYSA-N
SMILES:
OCCCc1n[nH]c(c1)c1ccc(cc1)Br
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.021g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
281.153g/mol
Monoisotopic Mass:
280.021g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
48.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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