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2644-94-2 | 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-(phenylmethyl)-
CAS No: 2644-94-2 Catalog No: AG002T8C MDL No:MFCD03988527
Product Description
Catalog Number:
AG002T8C
Chemical Name:
1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-(phenylmethyl)-
CAS Number:
2644-94-2
Molecular Formula:
C13H14N2O
Molecular Weight:
214.2631
MDL Number:
MFCD03988527
IUPAC Name:
1-benzyl-3,5-dimethylpyrazole-4-carbaldehyde
InChI:
InChI=1S/C13H14N2O/c1-10-13(9-16)11(2)15(14-10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
InChI Key:
KQZFABYWVRTOFK-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)nn(c1C)Cc1ccccc1
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.111g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.268g/mol
Monoisotopic Mass:
214.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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