Basic information
- CAS
5932-31-0- Standard SMILES
CCOC(=O)c1n[nH]c2c1CCC2- InChIKey
NDGAORNQTOHHSU-UHFFFAOYSA-N- Molecular formula
- C9H12N2O2
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.08987763
Names & identifiers
- Preferred name
- Ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
- IUPAC
- ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
- English name
- 3-Cyclopentapyrazolecarboxylic acid, 1,4,5,6-tetrahydro-, ethyl ester
- Molecular formula
- C9H12N2O2
- Molecular weight
- 180.2
Names & synonyms
ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylateEthyl 1H,4H,5H,6H-cyclopenta(c)pyrazole-3-carboxylateRefChem:593379696-180-95932-31-0ethyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylateEthyl 1,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylate3-CYCLOPENTAPYRAZOLECARBOXYLIC ACID, 1,4,5,6-TETRAHYDRO-, ETHYL ESTER1,4,5,6-TETRAHYDRO-CYCLOPENTAPYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTERMFCD07778361ethyl 2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate2,4,5,6-Tetrahydro-cyclopentapyrazole-3-carboxylic acid ethyl ester
Show more names
AKOS PAO-0213ETHYLCYCLOPENTACPYRAZOLECARBOXYLATEethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylateethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate - [E87044]1,4,5,6-Tetrahydro-3-cyclopentapyrazolecarboxylic acid ethyl ester1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid ethyl ester
cyclopenta[c]pyrazole-3-carboxylic acid, 1,4,5,6-tetrahydro-, ethyl esterSCHEMBL5079536SCHEMBL5110220SCHEMBL17927711DTXSID40629678NDGAORNQTOHHSU-UHFFFAOYSA-NALBB-0133161,4,5,6-Tetrahydrocyclopentapyrazole-3-carboxylic acid ethyl ester
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Melting point
- 125 °C · 125 °C
- Boiling point
- 384.1 · 384.1±42.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 12.55 · 12.55±0.20(Predicted)
- color
- Yellow
- InChI
- InChI=1S/C9H12N2O2/c1-2-13-9(12)8-6-4-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
- InChIKey
- NDGAORNQTOHHSU-UHFFFAOYSA-N
- SMILES
- N1=C(C(OCC)=O)C2CCCC=2N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H320-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H320-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers88 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
南京优氟医药科技有限公司025-86755008 17751752005 · [email protected]
天津长江化学有限公司19129375004; 15321929114 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Xiamen Work-For-World Medicine Co.,Ltd.15921822462 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
2 records
Compound notes
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