ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate

C14H13BrF2N2O2 — CID 171367380

IUPACethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(F)cc(F)c2)nn1CCBr
InChIInChI=1S/C14H13BrF2N2O2/c1-2-21-14(20)13-8-12(18-19(13)4-3-15)9-5-10(16)7-11(17)6-9/h5-8H,2-4H2,1H3
InChIKeyFGMCKNFSRTYZCP-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.40
Rot. Bonds5

About ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate

ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate (PubChem CID 171367380) has the molecular formula C14H13BrF2N2O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate
PubChem CID171367380
Molecular FormulaC14H13BrF2N2O2
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Nameethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(F)cc(F)c2)nn1CCBr
InChIInChI=1S/C14H13BrF2N2O2/c1-2-21-14(20)13-8-12(18-19(13)4-3-15)9-5-10(16)7-11(17)6-9/h5-8H,2-4H2,1H3
InChIKeyFGMCKNFSRTYZCP-UHFFFAOYSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.40
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 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate (CID 171367380) is ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cc(F)cc(F)c2)nn1CCBr.
What is the InChIKey of ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate?
The InChIKey is FGMCKNFSRTYZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2/c1-2-21-14(20)13-8-12(18-19(13)4-3-15)9-5-10(16)7-11(17)6-9/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate?
ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate has a molecular weight of 359.17 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 171367380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).