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1,3-Dimethylpyrazole

CAT: 0804-HY-W002168-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W002168-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1,3-Dimethylpyrazole is a bioactive compound isolated from Moso Bamboo Root[1].
CAS Number
694-48-4
UNSPSC
12352005
Hazard Statement
H225, H315, H319
Target
Drug Intermediate
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-3-dimethylpyrazole.html
Concentration
10mM
Purity
99.80
Solubility
DMSO : ≥ 100 mg/mL
Smiles
CC1=NN(C)C=C1
Molecular Formula
C5H8N2
Molecular Weight
96.13
Precautions
H225, H315, H319
References & Citations
[1]Li Qing, et al. Determination of Bioactive Components of 600 degrees C Pyrolyzate from Acetone/ethanol Extractives of Moso Bamboo Root by Pyrolysis-GC/MS. MATERIALS ENGINEERING FOR ADVANCED TECHNOLOGIES, PTS 1 AND 2.|[2]Jaćimović Ž K, et al. Synthesis and crystal structure of Cu (II) and Co (II) complexes with the 1, 3-dimethylpyrazole-5-carboxylic acid ligand[J]. Journal of the Serbian Chemical Society, 2015, 80 (7) : 867-875.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

1H-Pyrazole, 1,3-dimethyl-
CAS Number694-48-4
PubChem CID79096
IUPAC Name1,3-dimethylpyrazole
Molecular FormulaC5H8N2
Molecular Weight96.13
XLogP0.6
Topological Polar Surface Area17.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity63
SMILES
CC1=NN(C=C1)C
InChI
InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3
InChIKey
NODLZCJDRXTSJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Pyrazole, 1,3-dimethyl-
CAS: 694-48-4
CID: 79096
Formula: C5H8N2
MW: 96.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight96.13
XLogP30.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass96.068748264
Monoisotopic Mass96.068748264
Topological Polar Surface Area17.8 Ų
Heavy Atom Count7
Formal Charge0
Complexity63.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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