ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate

C13H11BrF2N2O2 — CID 162398369

IUPACethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C13H11BrF2N2O2/c1-2-20-12(19)13(15,16)9-4-3-5-11(6-9)18-8-10(14)7-17-18/h3-8H,2H2,1H3
InChIKeyADPCYYBWFFNAQX-UHFFFAOYSA-N
MW345.14 g/mol
LogP3.29
Rot. Bonds4

About ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate

ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate (PubChem CID 162398369) has the molecular formula C13H11BrF2N2O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate
PubChem CID162398369
Molecular FormulaC13H11BrF2N2O2
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Nameethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C13H11BrF2N2O2/c1-2-20-12(19)13(15,16)9-4-3-5-11(6-9)18-8-10(14)7-17-18/h3-8H,2H2,1H3
InChIKeyADPCYYBWFFNAQX-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate
CID 162398156
Ethyl 2,2-difluoro-2-(2-methyl-5-pyrazol-1-ylphenyl)acetate
CID 162398236
1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate
CID 162398371
Ethyl 2,2-difluoro-2-(2-fluoro-5-pyrazol-1-ylphenyl)acetate
CID 162398856
2-fluorobenzyl 4-(4-bromo-1H-pyrazol-1-yl)benzoate
CID 5299243
Methyl 4-(3-methyl-pyrazol-1-yl)-2-trifluoromethyl-benzoate
CID 15541085
4-(4-Fluoropyrazol-1-yl)phenylacetic acid ethyl ester
CID 54196653
Methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate
CID 58438691
Tert-butyl 4-pyrazol-1-yl-2-trifluoromethylbenzoate
CID 59756326
Methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 68659408
ethyl 3-{3-isopropyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}propionate
CID 69644350
Ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate
CID 87260618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate (CID 162398369) is ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cccc(-n2cc(Br)cn2)c1.
What is the InChIKey of ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate?
The InChIKey is ADPCYYBWFFNAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2/c1-2-20-12(19)13(15,16)9-4-3-5-11(6-9)18-8-10(14)7-17-18/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate?
ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate has a molecular weight of 345.14 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromopyrazol-1-yl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162398369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).