4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole

C9H13BrF2N2O — CID 122171070

IUPAC4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole
SMILESCCCOCc1c(Br)cnn1CC(F)F
InChIInChI=1S/C9H13BrF2N2O/c1-2-3-15-6-8-7(10)4-13-14(8)5-9(11)12/h4,9H,2-3,5-6H2,1H3
InChIKeyFXWDTYPIKKUAEH-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.84
Rot. Bonds6

About 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole

4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole (PubChem CID 122171070) has the molecular formula C9H13BrF2N2O and a molecular weight of 283.12 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole
PubChem CID122171070
Molecular FormulaC9H13BrF2N2O
Molecular Weight283.12 g/mol
Exact Mass282.02
IUPAC Name4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole
SMILESCCCOCc1c(Br)cnn1CC(F)F
InChIInChI=1S/C9H13BrF2N2O/c1-2-3-15-6-8-7(10)4-13-14(8)5-9(11)12/h4,9H,2-3,5-6H2,1H3
InChIKeyFXWDTYPIKKUAEH-UHFFFAOYSA-N
XLogP2.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid
CID 122171243
4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 122170984
4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole
CID 151256853
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3-propoxypropan-1-amine
CID 105183470
4-bromo-1-ethyl-5-propylpyrazole
CID 105470593
4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole
CID 122171107
4-bromo-1,5-diethylpyrazole
CID 66959053
4-bromo-5-chloro-1-(2-methylpropyl)pyrazole
CID 115042323
5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
CID 122171182
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(2,4,6-trifluorophenyl)methanamine
CID 105041368
3-(4-bromo-1-propylpyrazol-5-yl)-3-fluoropropan-1-amine
CID 114667939
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-3-ol
CID 114664967

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole?
The IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole (CID 122171070) is 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole is CCCOCc1c(Br)cnn1CC(F)F.
What is the InChIKey of 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole?
The InChIKey is FXWDTYPIKKUAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF2N2O/c1-2-3-15-6-8-7(10)4-13-14(8)5-9(11)12/h4,9H,2-3,5-6H2,1H3.
What are the key properties of 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole?
4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole has a molecular weight of 283.12 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoroethyl)-5-(propoxymethyl)pyrazole is sourced from PubChem (CID 122171070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).