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

C12H17BrF2N2O — CID 142591074

IUPAC4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole
SMILESC=CCC(F)(F)COCc1nn(C)c(CC)c1Br
InChIInChI=1S/C12H17BrF2N2O/c1-4-6-12(14,15)8-18-7-9-11(13)10(5-2)17(3)16-9/h4H,1,5-8H2,2-3H3
InChIKeyKYVDFQCQEYPANU-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.47
Rot. Bonds7

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

4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole (PubChem CID 142591074) has the molecular formula C12H17BrF2N2O and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole
PubChem CID142591074
Molecular FormulaC12H17BrF2N2O
Molecular Weight323.18 g/mol
Exact Mass322.05
IUPAC Name4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole
SMILESC=CCC(F)(F)COCc1nn(C)c(CC)c1Br
InChIInChI=1S/C12H17BrF2N2O/c1-4-6-12(14,15)8-18-7-9-11(13)10(5-2)17(3)16-9/h4H,1,5-8H2,2-3H3
InChIKeyKYVDFQCQEYPANU-UHFFFAOYSA-N
XLogP3.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluoroethyl)-5-(methoxymethyl)-1-propan-2-ylpyrazole
CID 90162097
3-[Fluoro(trifluoromethoxy)methyl]-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 124159479
[4-Bromo-2-methyl-5-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
CID 132143946
4-[(4-Bromo-1,5-dimethylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol
CID 142591110
4-Bromo-3-(2,2-difluoropent-4-enoxymethyl)-1,5-dimethylpyrazole
CID 142591122
4-[(4-Bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol
CID 142591152
4-[(4-Bromo-5-ethyl-1-methylpyrazol-3-yl)methoxy]-3,3-difluorobutan-1-ol
CID 142591166
4-[(4-Bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2-difluorobutan-1-ol
CID 142591278
4-[(4-Bromo-1,5-dimethylpyrazol-3-yl)methoxy]-2,2,3,3-tetrafluorobutan-1-ol
CID 142591292
1-(4-Bromo-5-ethyl-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol
CID 142591820
3-(1,1-Difluoroethyl)-1-ethyl-5-(propoxymethyl)pyrazole;ethane
CID 164861912
4-Bromo-1,3-dimethyl-5-(2,2,2-trifluoroethoxymethyl)pyrazole
CID 65860509

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole (CID 142591074) is 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole is C=CCC(F)(F)COCc1nn(C)c(CC)c1Br.
What is the InChIKey of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole?
The InChIKey is KYVDFQCQEYPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF2N2O/c1-4-6-12(14,15)8-18-7-9-11(13)10(5-2)17(3)16-9/h4H,1,5-8H2,2-3H3.
What are the key properties of 4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole?
4-bromo-3-(2,2-difluoropent-4-enoxymethyl)-5-ethyl-1-methylpyrazole has a molecular weight of 323.18 g/mol, XLogP of 3.47, 7 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)-5-ethyl-1-methylpyrazole is sourced from PubChem (CID 142591074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).