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23147-77-5 | 1H-Pyrazole, 3,5-dimethyl-4-(phenylmethyl)-
CAS No: 23147-77-5 Catalog No: AG002MD6 MDL No:MFCD00462222
Product Description
Catalog Number:
AG002MD6
Chemical Name:
1H-Pyrazole, 3,5-dimethyl-4-(phenylmethyl)-
CAS Number:
23147-77-5
Molecular Formula:
C12H14N2
Molecular Weight:
186.2530
MDL Number:
MFCD00462222
IUPAC Name:
4-benzyl-3,5-dimethyl-1H-pyrazole
InChI:
InChI=1S/C12H14N2/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14)
InChI Key:
DYXNQVLCTOFNRG-UHFFFAOYSA-N
SMILES:
Cc1[nH]nc(c1Cc1ccccc1)C
Properties
Complexity:
175
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.116g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
186.258g/mol
Monoisotopic Mass:
186.116g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
28.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| 4-Benzyl-3,5-dimethyl-1H-pyrazole. | Acta crystallographica. Section E, Structure reports online 20111201 |
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