5-Methyl-1-(1-methylethyl)-1H-pyrazole-3-carboxylic acid
Basic information
- CAS
50920-49-5- Standard SMILES
Cc1cc(C(=O)O)nn1C(C)C- InChIKey
XHVNUVQADNZGTF-UHFFFAOYSA-N- Molecular formula
- C8H12N2O2
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.08987763
Names & identifiers
- Preferred name
- 5-Methyl-1-(1-methylethyl)-1H-pyrazole-3-carboxylic acid
- IUPAC
- 5-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
- English name
- 5-Methyl-1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C8H12N2O2
- Molecular weight
- 168.19
Names & synonyms
50920-49-55-Methyl-1-(propan-2-yl)-1H-pyrazole-3-carboxylic acidDTXSID6011998125-Methyl-1-(1-methylethyl)-1H-pyrazole-3-carboxylic acidRefChem:536829DTXCID801631020823-509-71-isopropyl-5-methyl-1H-pyrazole-3-carboxylic acidMFCD087006755-methyl-1-propan-2-ylpyrazole-3-carboxylic acidSCHEMBL12321733ACA92049
Show more names
1H-Pyrazole-3-carboxylic acid, 5-methyl-1-(1-methylethyl)-
ALBB-032328AKOS003672897AT10946KS-7183DB-391080CS-0129431EN300-2451131-isopropyl-5-methyl-pyrazole-3-carboxylic acid
Database identifiers
- CAS
50920-49-5- PubChem CID
- 23005692
- DTXSID
DTXSID601199812- EC Number
- 823-509-7
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Boiling point
- 303.2 · 303.2±22.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 4.09 · 4.09±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
- HS Code
- 2933399990 · 2933399990
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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Related reactions
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Compound notes
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