5,7-dibromo-1-(4-methoxyphenyl)-3-methylcyclohepta[c]pyrazol-8(1H)-one
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Basic information
- CAS
944776-30-1- Standard SMILES
COc1ccc(-n2nc(C)c3cc(Br)cc(Br)c(=O)c32)cc1- InChIKey
NSYWNKUOEQHTAX-UHFFFAOYSA-N- Molecular formula
- C16H12Br2N2O2
- Average molar mass
- 424.09 g/mol
- Monoisotopic mass
- 421.92655
Names & identifiers
- Preferred name
- 5,7-dibromo-1-(4-methoxyphenyl)-3-methylcyclohepta[c]pyrazol-8(1H)-one
- IUPAC
- 5,7-dibromo-1-(4-methoxyphenyl)-3-methylcyclohepta[d]pyrazol-8-one
- English name
- 5,7-dibromo-1-(4-methoxyphenyl)-3-methylcyclohepta[c]pyrazol-8(1H)-one
- Molecular formula
- C16H12Br2N2O2
- Molecular weight
- 424.08668
Names & synonyms
5,7-dibromo-1-(4-methoxyphenyl)-3-methylcyclohepta[c]pyrazol-8(1H)-oneAP-355/419581045,7-dibromo-1-(4-methoxyphenyl)-3-methylcyclohepta[c]pyrazol-8-one
Database identifiers
- CAS
944776-30-1- PubChem CID
- 16044516
- Nikkaji
- J2.884.711D
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 512
Related reactions
0 records
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Compound notes
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