3-Methylpyrazole

C₄H₆N₂CAS 1453-58-382.11 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₆N₂
Molar mass: 82.11 g/mol
Exact mass: 82.0531 Da
Density: 1.0206 g/mL (at 14 °C)
Melting point: 36.5 °C
Boiling point: 204 °C
logP: 0.72Crippen estimate
Polar surface area: 28.7 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H318 Causes serious eye damageSerious eye damage/eye irritation
H360D May damage the unborn childReproductive toxicity
H373 May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure

Harmonised EU classification (CLP Annex VI, index 613-339-00-X), via PubChem.

Precautionary statements

P203, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P363, P405, P501

Identifiers

CAS number

1453-58-3

SMILES

Cc1cc[nH]n1

InChIKey

XKVUYEYANWFIJX-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names

1H-Pyrazole, 3-methyl-
Pyrazole, 3-methyl-
Pyrazole, 3(or 5)-methyl-
3-Methyl-1H-pyrazole
5-Methylpyrazole

Work with 3-Methylpyrazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pyrazol-5-ol137-45-142 % similar 3-Amino-6-methylpyridazine18591-82-741 % similar 2-Amino-4-methylpyrimidine108-52-139 % similar 3-Phenylpyrazole2458-26-637 % similar 6-Methylpyridazin-3-ol hydrate7143-82-037 % similar 2,6-Lutidine108-48-535 % similar 2,5-Dimethylpyridine589-93-535 % similar 3,5-Dimethylpyrazole67-51-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-2-butenenitrile1118-61-2 1-Methylimidazole616-47-7 2-Methylimidazole693-98-1 4-Methylpyrazole7554-65-6 1H-Pyrrol-1-amine765-39-9 4-Methylimidazole822-36-6 1-Methyl-1H-pyrazole930-36-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook