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

C9H13BrF2N2O — CID 82006806

IUPAC4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(COCC(F)F)c1Br
InChIInChI=1S/C9H13BrF2N2O/c1-3-6-9(10)7(14(2)13-6)4-15-5-8(11)12/h8H,3-5H2,1-2H3
InChIKeyDZMQMQQGIDNGQR-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.53
Rot. Bonds5

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

4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole (PubChem CID 82006806) has the molecular formula C9H13BrF2N2O and a molecular weight of 283.12 g/mol. Its IUPAC name is 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole
PubChem CID82006806
Molecular FormulaC9H13BrF2N2O
Molecular Weight283.12 g/mol
Exact Mass282.02
IUPAC Name4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(COCC(F)F)c1Br
InChIInChI=1S/C9H13BrF2N2O/c1-3-6-9(10)7(14(2)13-6)4-15-5-8(11)12/h8H,3-5H2,1-2H3
InChIKeyDZMQMQQGIDNGQR-UHFFFAOYSA-N
XLogP2.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole (CID 82006806) is 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole is CCc1nn(C)c(COCC(F)F)c1Br.
What is the InChIKey of 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole?
The InChIKey is DZMQMQQGIDNGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF2N2O/c1-3-6-9(10)7(14(2)13-6)4-15-5-8(11)12/h8H,3-5H2,1-2H3.
What are the key properties of 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole?
4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole has a molecular weight of 283.12 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-difluoroethoxymethyl)-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 82006806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).