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1H-Pyrazole, 1-methyl-

CAS: 930-36-9 | C4H6N2

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 930-36-9
Molecular Formula: C4H6N2
Molecular Weight: 82.10600000000001 g/mol

Names and Synonyms:

1H-Pyrazole, 1-methyl- Synonym
1-Methyl-1H-Pyrazole Synonym
Pyrazole, 1-methyl- Synonym
1-Methyl-1H-pyrazole Synonym
1-Methylpyrazole Synonym

Identifiers:

SMILES:
Cn1cccn1
InChI:
InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 82.11 g/mol Legacy Database
density 0.99 g/cm³ Legacy Database
cas-boiling-point 127 °C None Legacy Database
cas-canonical-smile N1=CC=CN1C None Legacy Database
cas-density 0.985 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3 None Legacy Database
cas-inchi-key InChIKey=UQFQONCQIQEYPJ-UHFFFAOYSA-N None Legacy Database
cas-name 1-Methyl-1H-pyrazole None Legacy Database
LogP 0.4200999999999999 RDKit

Molecular

Property Value Source
Molecular Weight 82.10600000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 82.053098192 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 6 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 17.82 Ų RDKit

Molar

Property Value Source
Molar Refractivity 23.20799999999999 RDKit

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