ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

C9H10BrF3N2O2 — CID 667784

IUPACethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C9H10BrF3N2O2/c1-3-17-6(16)4-15-5(2)7(10)8(14-15)9(11,12)13/h3-4H2,1-2H3
InChIKeyRQQFMFUIFOHFDO-UHFFFAOYSA-N
MW315.09 g/mol
LogP2.54
Rot. Bonds3

About ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 667784) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID667784
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Nameethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C9H10BrF3N2O2/c1-3-17-6(16)4-15-5(2)7(10)8(14-15)9(11,12)13/h3-4H2,1-2H3
InChIKeyRQQFMFUIFOHFDO-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 667784) is ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is RQQFMFUIFOHFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c1-3-17-6(16)4-15-5(2)7(10)8(14-15)9(11,12)13/h3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 315.09 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 667784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).