5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxylic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
1011355-63-7- Standard SMILES
O=C(O)c1cn[nH]c1-n1cnnn1- InChIKey
QRWRAPLZMIQPNY-UHFFFAOYSA-N- Molecular formula
- C5H4N6O2
- Average molar mass
- 180.12 g/mol
- Monoisotopic mass
- 180.03957339
Names & identifiers
- Preferred name
- 5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 5-(tetrazol-1-yl)-1H-pyrazole-4-carboxylic acid
- English name
- 3-TETRAZOL-1-YL-1H-PYRAZOLE-4-CARBOXYLIC ACID
- Molecular formula
- C5H4N6O2
- Molecular weight
- 180.12
Names & synonyms
1011355-63-75-(1h-1,2,3,4-Tetrazol-1-yl)-1h-pyrazole-4-carboxylic acidRefChem:529051874-147-13-Tetrazol-1-yl-1H-pyrazole-4-carboxylic acid5-(1h-tetrazol-1-yl)-1h-pyrazole-4-carboxylic acidMFCD030746905-(tetrazol-1-yl)-1H-pyrazole-4-carboxylic acidMLS000068216SMR0000152953-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxylic acidOprea1_696582
Show more names
TIMTEC-BB SBB0106463-(1H-Tetraazol-1-yl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 3-(1H-tetrazol-1-yl)-
cid_645797CHEMBL1468791SCHEMBL18496472BDBM55096HMS2397C10KUC104413NLQB35563SBB010646
Database identifiers
- CAS
1011355-63-7- PubChem CID
- 645797
- ChEMBL
CHEMBL1468791- EC Number
- 874-147-1
Properties
Computed structural propertiesFilling in
- XLogP
- -0.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 600.4 · 600.4±65.0 °C(Predicted)
- Density
- 2.12 · 2.12±0.1 g/cm3(Predicted)
- pka
- 2.57 · 2.57±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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