3-Methylpyrazole

CAT: 0926-FM11798-02Size: 0.25 kgDry Ice: NoHazardous: No

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CAT#:0926-FM11798-02Size:0.25 kg

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CAS Number

1453-58-3

Synonyms

5-Methyl-1H-pyrazole

MDL Number

MFCD00005240

Smiles

CC1=CC=NN1

Molecular Formula

C4H6N2

Molecular Weight

82.1 g/mol

Controlled

Chemical Information

3-Methylpyrazole

methyl can be in 3 or 5 position

CAS Number	1453-58-3
PubChem CID	15073
IUPAC Name	5-methyl-1H-pyrazole
Molecular Formula	C4H6N2
Molecular Weight	82.10
XLogP	0.6
Topological Polar Surface Area	28.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	6
Formal Charge	0
Complexity	44

SMILES

CC1=CC=NN1

InChI

InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)

InChIKey

XKVUYEYANWFIJX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1453-58-3

CID: 15073

Formula: C4H6N2

MW: 82.10

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	82.10
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	82.053098200
Monoisotopic Mass	82.053098200
Topological Polar Surface Area	28.7 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	44.8
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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3-Methylpyrazole

Chemical Information

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