1-Carbamoyl-3-methylpyrazole
Basic information
- CAS
873-50-7- Standard SMILES
Cc1ccn(NC=O)n1- InChIKey
AJDAWQUQDDHYHH-UHFFFAOYSA-N- Molecular formula
- C5H7N3O
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.05891186
Names & identifiers
- Preferred name
- 1-Carbamoyl-3-methylpyrazole
- IUPAC
- N-(3-methylpyrazol-1-yl)formamide
- English name
- 3-Methylpyrazole-1-carboxamide
- Molecular formula
- C5H7N3O
- Molecular weight
- 125.13
Names & synonyms
1-Carbamoyl-3-methylpyrazoleR477EFG7UJDTXSID301033910NSC-51116NSC-75630RefChem:75292DTXCID001518664212-840-7873-50-7N-(3-methylpyrazol-1-yl)formamideSCHEMBL28094955TIMTEC-BB SBB006629
Show more names
LABOTEST-BB LT004411443-Methyl-pyrazolecarboamide3-METHYL-1-PYRAZOLECARBOXAMIDE3-Methyl-pyrazole-1-carboxamid3-Methylpyrazole-1-carboxamide1-carbamoyl-3(5)-methylpyrazolen-(3-methyl-1-pyrazolyl)-formamid3-methyl-1h-pyrazole-1-carboxamid
Database identifiers
- CAS
873-50-7- PubChem CID
- 13392
- DTXSID
DTXSID301033910- UNII
- R477EFG7UJ
- EC Number
- 212-840-7
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 46.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 106
Physicochemical properties
- Melting point
- 98 · 98-102 °C (lit.)
- Boiling point
- 232.57 °C · 232.57°C (rough estimate)
- Density
- 1.2602 · 1.2602 (rough estimate)
- refractive index
- 1.619 · 1.6190 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 13.66 · 13.66±0.50(Predicted)
- Appearance
- White to light brown Solid
- BRN
- 115536 · 115536
- InChI
- InChI=1S/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)
- InChIKey
- PNZZQMXKKNDHNS-UHFFFAOYSA-N
- SMILES
- N1(C(N)=O)C=CC(C)=N1
- CAS DataBase Reference
- 873 · 873-50-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- LQ3067000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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