4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole

C11H15BrF2N2O — CID 142591226

IUPAC4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole
SMILESC=CCC(F)(F)COCc1[nH]nc(CC)c1Br
InChIInChI=1S/C11H15BrF2N2O/c1-3-5-11(13,14)7-17-6-9-10(12)8(4-2)15-16-9/h3H,1,4-7H2,2H3,(H,15,16)
InChIKeyCXFPAULLIHOFJX-UHFFFAOYSA-N
MW309.15 g/mol
LogP3.46
Rot. Bonds7

About 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole

4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole (PubChem CID 142591226) has the molecular formula C11H15BrF2N2O and a molecular weight of 309.15 g/mol. Its IUPAC name is 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole
PubChem CID142591226
Molecular FormulaC11H15BrF2N2O
Molecular Weight309.15 g/mol
Exact Mass308.03
IUPAC Name4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole
SMILESC=CCC(F)(F)COCc1[nH]nc(CC)c1Br
InChIInChI=1S/C11H15BrF2N2O/c1-3-5-11(13,14)7-17-6-9-10(12)8(4-2)15-16-9/h3H,1,4-7H2,2H3,(H,15,16)
InChIKeyCXFPAULLIHOFJX-UHFFFAOYSA-N
XLogP3.46
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-ethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 71551963
3-(Trifluoromethoxyfluoromethyl)-5-(pentafluoroethyl)-1H-pyrazole
CID 124159478
[4-bromo-3-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]methanol
CID 132161226
4-[(4-bromo-3-ethyl-1H-pyrazol-5-yl)methoxy]-2,2-difluorobutan-1-ol
CID 142591227
5-[(3S)-3-bromooxan-2-yl]-3-(trifluoromethyl)-1H-pyrazole
CID 170160052
5-(1-methoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 173960783
ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 176568789
4-bromo-3-(methoxymethyl)-5-methyl-1H-pyrazole
CID 45791269
4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
CID 2736374
5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
CID 2776676
5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
CID 97290888
5-methyl-3-[(1S)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
CID 97290889

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole?
The IUPAC name of 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole (CID 142591226) is 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole is C=CCC(F)(F)COCc1[nH]nc(CC)c1Br.
What is the InChIKey of 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole?
The InChIKey is CXFPAULLIHOFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2N2O/c1-3-5-11(13,14)7-17-6-9-10(12)8(4-2)15-16-9/h3H,1,4-7H2,2H3,(H,15,16).
What are the key properties of 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole?
4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole has a molecular weight of 309.15 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-difluoropent-4-enoxymethyl)-3-ethyl-1H-pyrazole is sourced from PubChem (CID 142591226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).