Methyl 1H-pyrazole-3-carboxylate
Basic information
- CAS
15366-34-4- Standard SMILES
COC(=O)c1ccn[nH]1- InChIKey
ORUCTBNNYKZMSK-UHFFFAOYSA-N- Molecular formula
- C5H6N2O2
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.04292744
Names & identifiers
- Preferred name
- Methyl 1H-pyrazole-3-carboxylate
- IUPAC
- methyl 1H-pyrazole-5-carboxylate
- English name
- Methyl Pyrazole-3-carboxylate
- Molecular formula
- C5H6N2O2
- Molecular weight
- 126.11
Names & synonyms
Methyl 1H-pyrazole-3-carboxylate15366-34-4DTXSID10340565RefChem:812819DTXCID30291646675-309-2methyl 1h-pyrazole-5-carboxylate1H-Pyrazole-3-carboxylic acid methyl estermethyl pyrazole-3-carboxylate394658-31-22H-Pyrazole-3-carboxylic acid methyl esterMFCD00649381
Show more names
Albb-003661methyl 1H-pyrazole-TIMTEC-BB SBB0000063- pyrazole carboxylateMethyl 3-PyrazolecarboxylateMethylPyrazole-3-carboxylate>
4-Pyrazolecarboxylic Acid Methyl Ester1H-Pyrazole-3-carboxylic acid, methyl ester3-Methoxycarbonylpyrazolemethyl 1H-pyrazol-5-carboxylateCS-W008807pyrazole-3-carboxylic acid methyl esterAC-23119Methyl 1H-pyrazole-3-carboxylate, AldrichCPR
Database identifiers
- CAS
15366-34-4- PubChem CID
- 565662
- DTXSID
DTXSID10340565- EC Number
- 675-309-2
- Nikkaji
- J1.996.832D、J638.208H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Melting point
- 141 · 141-142℃
- Boiling point
- 271 ℃ · 271℃
- Density
- 1.275 · 1.275
- Flash point
- 118 ℃ · 118℃
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Soluble in methanol.
- form
- powder to crystal
- pka
- 11.04 · 11.04±0.10(Predicted)
- color
- White to Almost white
- λmax
- 217 nm · 217nm(EtOH)(lit.)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
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)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933119000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesThe methyl ester derivative of 4-Pyrazolecarboxylic Acid (P842550) used in the preparation of androgen receptor (AR) antagonists as well as pyrazole nucleosides.
UsesThe methyl ester derivative of 4-Pyrazolecarboxylic Acid (P842550), Methyl Pyrazole-3-carboxylate can be used in the preparation of androgen receptor (AR) antagonists as well as pyrazole nucleosides.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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