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1,3-Dimethyl-5-pyrazolone

CAT: 0572-TRC-D479005-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D479005-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2749-59-9
Synonyms
2,4-Dihydro-2,5-dimethyl-3H-pyrazol-3-one; 1,3-Dimethyl-5-pyrazolinone; 1,3-Dimethyl-5-pyrazolone; NSC 304
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CN1N=C(C)CC1=O
Molecular Formula
C5H8N2O
Molecular Weight
112.13
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
CAS Number2749-59-9
PubChem CID17673
IUPAC Name2,5-dimethyl-4H-pyrazol-3-one
Molecular FormulaC5H8N2O
Molecular Weight112.13
XLogP-0.3
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity151
SMILES
CC1=NN(C(=O)C1)C
InChI
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
InChIKey
NDELSWXIAJLWOU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
CAS: 2749-59-9
CID: 17673
Formula: C5H8N2O
MW: 112.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.13
XLogP3-0.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass112.063662883
Monoisotopic Mass112.063662883
Topological Polar Surface Area32.7 Ų
Heavy Atom Count8
Formal Charge0
Complexity151
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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