ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate

C10H14BrFN2O2 — CID 89032541

IUPACethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(CF)c(C)c1CBr
InChIInChI=1S/C10H14BrFN2O2/c1-3-16-10(15)6-14-9(4-11)7(2)8(5-12)13-14/h3-6H2,1-2H3
InChIKeyPQCMKMDPORXQEP-UHFFFAOYSA-N
MW293.14 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate

ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate (PubChem CID 89032541) has the molecular formula C10H14BrFN2O2 and a molecular weight of 293.14 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate
PubChem CID89032541
Molecular FormulaC10H14BrFN2O2
Molecular Weight293.14 g/mol
Exact Mass292.02
IUPAC Nameethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(CF)c(C)c1CBr
InChIInChI=1S/C10H14BrFN2O2/c1-3-16-10(15)6-14-9(4-11)7(2)8(5-12)13-14/h3-6H2,1-2H3
InChIKeyPQCMKMDPORXQEP-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 52.12
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 ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate (CID 89032541) is ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(CF)c(C)c1CBr.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate?
The InChIKey is PQCMKMDPORXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFN2O2/c1-3-16-10(15)6-14-9(4-11)7(2)8(5-12)13-14/h3-6H2,1-2H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate?
ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate has a molecular weight of 293.14 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(bromomethyl)-3-(fluoromethyl)-4-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 89032541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).