methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate

C10H11Br2F3N2O2 — CID 22380986

IUPACmethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCOC(=O)C(Br)C(Br)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C10H11Br2F3N2O2/c1-4-5(6(11)7(12)9(18)19-3)8(10(13,14)15)16-17(4)2/h6-7H,1-3H3
InChIKeyBQOHRTHLONQWLU-UHFFFAOYSA-N
MW408.01 g/mol
LogP3.12
Rot. Bonds3

About methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate

methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate (PubChem CID 22380986) has the molecular formula C10H11Br2F3N2O2 and a molecular weight of 408.01 g/mol. Its IUPAC name is methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
PubChem CID22380986
Molecular FormulaC10H11Br2F3N2O2
Molecular Weight408.01 g/mol
Exact Mass405.91
IUPAC Namemethyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCOC(=O)C(Br)C(Br)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C10H11Br2F3N2O2/c1-4-5(6(11)7(12)9(18)19-3)8(10(13,14)15)16-17(4)2/h6-7H,1-3H3
InChIKeyBQOHRTHLONQWLU-UHFFFAOYSA-N
XLogP3.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.01
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The IUPAC name of methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate (CID 22380986) is methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate is COC(=O)C(Br)C(Br)c1c(C(F)(F)F)nn(C)c1C.
What is the InChIKey of methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The InChIKey is BQOHRTHLONQWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2F3N2O2/c1-4-5(6(11)7(12)9(18)19-3)8(10(13,14)15)16-17(4)2/h6-7H,1-3H3.
What are the key properties of methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate has a molecular weight of 408.01 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 22380986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).