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3,4-Dimethyl-5-pyrazolone

CAT: 0572-TRC-D479000-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D479000-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6628-22-4
Hazard Statement
No Data Available
Smiles
CC1C(=NNC1=O)C
Molecular Formula
C5 H8 N2 O
Molecular Weight
112.13
InChI
InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h3H,1-2H3,(H,7,8)
Additionnal Information
IUPAC name: 3,4-dimethyl-1,4-dihydropyrazol-5-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,4-Dimethyl-5-pyrazolone
CAS Number6628-22-4
PubChem CID97947
IUPAC Name3,4-dimethyl-1,4-dihydropyrazol-5-one
Molecular FormulaC5H8N2O
Molecular Weight112.13
XLogP0.1
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity151
SMILES
CC1C(=NNC1=O)C
InChI
InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h3H,1-2H3,(H,7,8)
InChIKey
PRCIXKQBKWRGMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dimethyl-5-pyrazolone
CAS: 6628-22-4
CID: 97947
Formula: C5H8N2O
MW: 112.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.13
XLogP30.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass112.063662883
Monoisotopic Mass112.063662883
Topological Polar Surface Area41.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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MBS6079515-011,3-Dimethyl-5-pyrazolone
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sc-2803743-Methyl-5-pyrazolone
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sc-2225911- (4-Sulfophenyl) -3-methyl-5-pyrazolone
NAA02490-011- (4-Chlorophenyl) -3-methyl-5-pyrazolone
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