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

C10H15BrF2N2O2 — CID 142591278

IUPAC4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol
SMILESCc1c(Br)c(COCCC(F)(F)CO)nn1C
InChIInChI=1S/C10H15BrF2N2O2/c1-7-9(11)8(14-15(7)2)5-17-4-3-10(12,13)6-16/h16H,3-6H2,1-2H3
InChIKeyOCAWXDVAIFGWQW-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.03
Rot. Bonds6

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

4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol (PubChem CID 142591278) has the molecular formula C10H15BrF2N2O2 and a molecular weight of 313.14 g/mol. Its IUPAC name is 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol
PubChem CID142591278
Molecular FormulaC10H15BrF2N2O2
Molecular Weight313.14 g/mol
Exact Mass312.03
IUPAC Name4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol
SMILESCc1c(Br)c(COCCC(F)(F)CO)nn1C
InChIInChI=1S/C10H15BrF2N2O2/c1-7-9(11)8(14-15(7)2)5-17-4-3-10(12,13)6-16/h16H,3-6H2,1-2H3
InChIKeyOCAWXDVAIFGWQW-UHFFFAOYSA-N
XLogP2.03
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-difluorobutan-1-ol?
The IUPAC name of 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol (CID 142591278) is 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol.
What is the SMILES notation for 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol?
The canonical SMILES for 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol is Cc1c(Br)c(COCCC(F)(F)CO)nn1C.
What is the InChIKey of 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol?
The InChIKey is OCAWXDVAIFGWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF2N2O2/c1-7-9(11)8(14-15(7)2)5-17-4-3-10(12,13)6-16/h16H,3-6H2,1-2H3.
What are the key properties of 4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol?
4-[(4-bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol has a molecular weight of 313.14 g/mol, XLogP of 2.03, 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-difluorobutan-1-ol is sourced from PubChem (CID 142591278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).