3-propyl-1H-pyrazole-5-carboxylic acid
Basic information
- CAS
76424-47-0- Standard SMILES
CCCc1cc(C(=O)O)n[nH]1- InChIKey
QYPSYPPSHXDFLV-UHFFFAOYSA-N- Molecular formula
- C7H10N2O2
- Average molar mass
- 154.17 g/mol
- Monoisotopic mass
- 154.07422757
Names & identifiers
- Preferred name
- 3-propyl-1H-pyrazole-5-carboxylic acid
- IUPAC
- 5-propyl-1H-pyrazole-3-carboxylic acid
- English name
- 3-Propyl-1H-pyrazole-5-carboxylic acid
- Molecular formula
- C7H10N2O2
- Molecular weight
- 154.17
Names & synonyms
3-propyl-1H-pyrazole-5-carboxylic acid76424-47-0DTXSID20350296RefChem:505062DTXCID80301365843-620-45-Propyl-1H-pyrazole-3-carboxylic acid5-Propyl-2H-pyrazole-3-carboxylic acidMFCD021694581H-Pyrazole-3-carboxylic acid, 5-propyl-SCHEMBL1092CHEMBL237788
Show more names
ASINEX-REAG BAS 015435903-Propyl-1H-pyrazole-5-Carbocylic acid3-propyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)Sildenafil Impurity 144，5-propyl-1H-pyrazole-3-carboxylic acid
BDA42447AKOS000646963MS-2036CS-0152421F161663-Propyl-1H-pyrazole-5-carboxylic acid, AldrichCPRZ892649259410AE
Database identifiers
- CAS
76424-47-0- PubChem CID
- 676464
- DTXSID
DTXSID20350296- ChEMBL
CHEMBL237788- UNII
- RB4C9X44RN
- EC Number
- 843-620-4
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 186 · 186-188 °C
- Boiling point
- 383.1 · 383.1±30.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 15.28 · 15.28±0.10(Predicted)
- form
- solid
- InChI
- 1S/C7H10N2O2/c1-2-3-5-4-6(7(10)11)9-8-5/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
- InChIKey
- QYPSYPPSHXDFLV-UHFFFAOYSA-N
- SMILES
- O=C(O)C1=CC(CCC)=NN1
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…