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52217-35-3 | 5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CAS No: 52217-35-3 Catalog No: AG01B9TT MDL No:MFCD00178662
Product Description
Catalog Number:
AG01B9TT
Chemical Name:
5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CAS Number:
52217-35-3
Molecular Formula:
C11H11N3O
Molecular Weight:
201.2245
MDL Number:
MFCD00178662
IUPAC Name:
5-amino-3-methyl-1-phenylpyrazole-4-carbaldehyde
InChI:
InChI=1S/C11H11N3O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,12H2,1H3
InChI Key:
USUZLTADOLMXDK-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)nn(c1N)c1ccccc1
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.09g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.229g/mol
Monoisotopic Mass:
201.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| 5-Amino-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of R(10)(8)(34) rings. | Acta crystallographica. Section C, Crystal structure communications 20100101 |
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