carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole

C9H11F3N2O3 — CID 176525435

IUPACcarbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
SMILESCC(C)(COc1ccn[nH]1)C(F)(F)F.O=C=O
InChIInChI=1S/C8H11F3N2O.CO2/c1-7(2,8(9,10)11)5-14-6-3-4-12-13-6;2-1-3/h3-4H,5H2,1-2H3,(H,12,13);
InChIKeyOXWXJVLWAXPGNY-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.79
Rot. Bonds3

About carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole

carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole (PubChem CID 176525435) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole.

Molecular Properties

Compound Namecarbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
PubChem CID176525435
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Namecarbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
SMILESCC(C)(COc1ccn[nH]1)C(F)(F)F.O=C=O
InChIInChI=1S/C8H11F3N2O.CO2/c1-7(2,8(9,10)11)5-14-6-3-4-12-13-6;2-1-3/h3-4H,5H2,1-2H3,(H,12,13);
InChIKeyOXWXJVLWAXPGNY-UHFFFAOYSA-N
XLogP1.79
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
The IUPAC name of carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole (CID 176525435) is carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole.
What is the SMILES notation for carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
The canonical SMILES for carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole is CC(C)(COc1ccn[nH]1)C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
The InChIKey is OXWXJVLWAXPGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O.CO2/c1-7(2,8(9,10)11)5-14-6-3-4-12-13-6;2-1-3/h3-4H,5H2,1-2H3,(H,12,13);.
What are the key properties of carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole has a molecular weight of 252.19 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole is sourced from PubChem (CID 176525435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).