4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole

C11H15BrF2N2O — CID 142591122

IUPAC4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole
SMILESC=CCC(F)(F)COCc1nn(C)c(C)c1Br
InChIInChI=1S/C11H15BrF2N2O/c1-4-5-11(13,14)7-17-6-9-10(12)8(2)16(3)15-9/h4H,1,5-7H2,2-3H3
InChIKeyVQRGKJSBFDADCC-UHFFFAOYSA-N
MW309.15 g/mol
LogP3.22
Rot. Bonds6

About 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole

4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole (PubChem CID 142591122) has the molecular formula C11H15BrF2N2O and a molecular weight of 309.15 g/mol. Its IUPAC name is 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole
PubChem CID142591122
Molecular FormulaC11H15BrF2N2O
Molecular Weight309.15 g/mol
Exact Mass308.03
IUPAC Name4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole
SMILESC=CCC(F)(F)COCc1nn(C)c(C)c1Br
InChIInChI=1S/C11H15BrF2N2O/c1-4-5-11(13,14)7-17-6-9-10(12)8(2)16(3)15-9/h4H,1,5-7H2,2-3H3
InChIKeyVQRGKJSBFDADCC-UHFFFAOYSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole?
The IUPAC name of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole (CID 142591122) is 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole is C=CCC(F)(F)COCc1nn(C)c(C)c1Br.
What is the InChIKey of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole?
The InChIKey is VQRGKJSBFDADCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2N2O/c1-4-5-11(13,14)7-17-6-9-10(12)8(2)16(3)15-9/h4H,1,5-7H2,2-3H3.
What are the key properties of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole?
4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole has a molecular weight of 309.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole is sourced from PubChem (CID 142591122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).