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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.
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 |