5-Tridecylpyrazole-3-carboxylic acid
Basic information
- CAS
79445-14-0- Standard SMILES
CCCCCCCCCCCCCc1cc(C(=O)O)n[nH]1- InChIKey
NHYZZXXJWKXULT-UHFFFAOYSA-N- Molecular formula
- C17H30N2O2
- Average molar mass
- 294.4 g/mol
- Monoisotopic mass
- 294.2307282
Overview
RN given from Toxline; RN not in Chemline 5/85
Names & identifiers
- Preferred name
- 5-Tridecylpyrazole-3-carboxylic acid
- IUPAC
- 5-tridecyl-1H-pyrazole-3-carboxylic acid
- English name
- 5-tridecylpyrazole-3-carboxylic acid
- Molecular formula
- C17H30N2O2
- Molecular weight
- 294.43
Names & synonyms
5-Tridecylpyrazole-3-carboxylic acid79445-14-05-TDPCMLM-60DTXSID00229658RefChem:103464DTXCID501521495-tridecyl-1H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 5-tridecyl-5-n-Tridecylpyrazole-3-carboxylic acidPyrazole-3-carboxylic acid, 5-tridecyl-MLM 60
Show more names
MLM-160
SCHEMBL11403580
Database identifiers
- CAS
79445-14-0- PubChem CID
- 133207
- DTXSID
DTXSID00229658- Nikkaji
- J227.972J
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Boiling point
- 473.3 · 473.3±33.0 °C(Predicted)
- Density
- 1.022 · 1.022±0.06 g/cm3(Predicted)
- pka
- 15.5 · 15.50±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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