4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol

C10H13BrF4N2O2 — CID 142591292

IUPAC4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol
SMILESCc1c(Br)c(COCC(F)(F)C(F)(F)CO)nn1C
InChIInChI=1S/C10H13BrF4N2O2/c1-6-8(11)7(16-17(6)2)3-19-5-10(14,15)9(12,13)4-18/h18H,3-5H2,1-2H3
InChIKeyHJMACZIODDKYKQ-UHFFFAOYSA-N
MW349.12 g/mol
LogP2.27
Rot. Bonds6

About 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol

4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol (PubChem CID 142591292) has the molecular formula C10H13BrF4N2O2 and a molecular weight of 349.12 g/mol. Its IUPAC name is 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol
PubChem CID142591292
Molecular FormulaC10H13BrF4N2O2
Molecular Weight349.12 g/mol
Exact Mass348.01
IUPAC Name4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol
SMILESCc1c(Br)c(COCC(F)(F)C(F)(F)CO)nn1C
InChIInChI=1S/C10H13BrF4N2O2/c1-6-8(11)7(16-17(6)2)3-19-5-10(14,15)9(12,13)4-18/h18H,3-5H2,1-2H3
InChIKeyHJMACZIODDKYKQ-UHFFFAOYSA-N
XLogP2.27
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol?
The IUPAC name of 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol (CID 142591292) is 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol?
The canonical SMILES for 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol is Cc1c(Br)c(COCC(F)(F)C(F)(F)CO)nn1C.
What is the InChIKey of 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol?
The InChIKey is HJMACZIODDKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF4N2O2/c1-6-8(11)7(16-17(6)2)3-19-5-10(14,15)9(12,13)4-18/h18H,3-5H2,1-2H3.
What are the key properties of 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol?
4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol has a molecular weight of 349.12 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol is sourced from PubChem (CID 142591292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).