4-Bromo-3-methylpyrazole

CAT: 0127-OR350075-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR350075-01Size:25 g

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CAS Number

13808-64-5

MDL Number

MFCD00005241

Purity

98%

Smiles

Cc1n[nH]cc1Br

Chemical Information

4-bromo-3-methyl-1H-pyrazole

CAS Number	13808-64-5
PubChem CID	83741
IUPAC Name	4-bromo-5-methyl-1H-pyrazole
Molecular Formula	C4H5BrN2
Molecular Weight	161.00
XLogP	1.3
Topological Polar Surface Area	28.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	7
Formal Charge	0
Complexity	66

SMILES

CC1=C(C=NN1)Br

InChI

InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)

InChIKey

IXQPRETWBGVNPJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13808-64-5

CID: 83741

Formula: C4H5BrN2

MW: 161.00

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.00
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	159.96361
Monoisotopic Mass	159.96361
Topological Polar Surface Area	28.7 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	66.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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