1-methyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-4-one
Basic information
- CAS
115309-88-1- Standard SMILES
Cn1ncc2c1CCCCC2=O- InChIKey
LYACBVBQXCVCOK-UHFFFAOYSA-N- Molecular formula
- C9H12N2O
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.09496301
Names & identifiers
- Preferred name
- 1-methyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-4-one
- IUPAC
- 1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
- English name
- 1-methyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one
- Molecular formula
- C9H12N2O
- Molecular weight
- 164.2
Names & synonyms
115309-88-11-methyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-4-one1-methyl-1H,4H,5H,6H,7H,8H-cyclohepta(c)pyrazol-4-oneRefChem:433734961-771-51-methyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4(1H)-one1-methyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-oneSCHEMBL31425575,6,7,8-tetrahydro-1-methyl-4(1H)-cycloheptapyrazoloneLYACBVBQXCVCOK-UHFFFAOYSA-NQEA30988AKOS023622866
Show more names
4(1H)-Cycloheptapyrazolone, 5,6,7,8-tetrahydro-1-methyl-
DB-132921E73215EN300-3669615,6,7,8-tetrahydro-1-methyl4(1H)-cycloheptapyrazoloneZ12554585251-methyl-5,6,7,8-tetrahydro-1H-cycloheptapyrazol-4-one
Database identifiers
- CAS
115309-88-1- PubChem CID
- 20146596
- EC Number
- 961-771-5
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
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%)
Related reactions
5 records
Compound notes
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