methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate

C7H8BrFN2O2 — CID 86208035

IUPACmethyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)cnn1CCF
InChIInChI=1S/C7H8BrFN2O2/c1-13-7(12)6-5(8)4-10-11(6)3-2-9/h4H,2-3H2,1H3
InChIKeyNBIUMAYFNRIJOR-UHFFFAOYSA-N
MW251.05 g/mol
LogP1.40
Rot. Bonds3

About methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate

methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate (PubChem CID 86208035) has the molecular formula C7H8BrFN2O2 and a molecular weight of 251.05 g/mol. Its IUPAC name is methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate
PubChem CID86208035
Molecular FormulaC7H8BrFN2O2
Molecular Weight251.05 g/mol
Exact Mass249.98
IUPAC Namemethyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)cnn1CCF
InChIInChI=1S/C7H8BrFN2O2/c1-13-7(12)6-5(8)4-10-11(6)3-2-9/h4H,2-3H2,1H3
InChIKeyNBIUMAYFNRIJOR-UHFFFAOYSA-N
XLogP1.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-1-butylpyrazole-5-carboxylate
CID 122171224
ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
CID 122171230
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
4-amino-1-(2-fluoroethyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 132586745
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
4-amino-1-(2-fluoroethyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 132586738
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114670104
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate (CID 86208035) is methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate is COC(=O)c1c(Br)cnn1CCF.
What is the InChIKey of methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate?
The InChIKey is NBIUMAYFNRIJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFN2O2/c1-13-7(12)6-5(8)4-10-11(6)3-2-9/h4H,2-3H2,1H3.
What are the key properties of methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate?
methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate has a molecular weight of 251.05 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 86208035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).