CAS 34334-96-8|CAS 1048925-02-5|5-methyl-3-nitro-1H-pyrazole|3-methyl-5-nitro-2H-pyrazole|5-Methyl-3-nitro-1H-pyrazole|3-Methyl-5-nitro-1H-pyrazole|3-methyl-5-nitro-1H-pyrazole|3-methyl-5-nitro-1H-p...

General Information

Structure

Molecular Formula

C₄H₅N₃O₂

Molecular Mass

127.1014

Exact Mass

127.03817642

Charge

InChI

InChI=1S/C4H5N3O2/c1-3-2-4(6-5-3)7(8)9/h2H,1H3,(H,5,6)

InChIKey

ASURMMBYYOJOTQ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc([nH]n1)C

Isomeric Smiles

c1(n[nH]c(c1)C)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

12.600502

H Acceptors

H Donor

LogD (pH = 5.5)

1.0114328

LogD (pH = 7.4)

1.0114301

Log P

1.0114329

Molar Refractivity

31.5291

Polarizability

10.924134

Polar Surface Area

71.82

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-methyl-3-nitro-1H-pyrazole 3-methyl-5-nitro-1H-pyrazole

IUPAC Traditional name

3-methyl-5-nitro-2H-pyrazole 3-methyl-5-nitro-1H-pyrazole

Synonyms

5-Methyl-3-nitro-1H-pyrazole3-Methyl-5-nitro-1H-pyrazole

Names and Identifiers

Registration numbers

MDL Number

MFCD00514181MFCD00463977

CAS Number

34334-96-81048925-02-5

PubChem SID

160997012

PubChem CID

581217

Registration numbers

Properties

Product Information

95+%

>95%

95%

98%

Physical Property

0.733

153 - 155°C

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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Molecule

ID:33705