ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate

C14H15BrFN3O2 — CID 107635748

IUPACethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1cc(F)ccc1Br
InChIInChI=1S/C14H15BrFN3O2/c1-3-21-14(20)10-7-18-19(2)13(10)8-17-12-6-9(16)4-5-11(12)15/h4-7,17H,3,8H2,1-2H3
InChIKeyHNGURPWXQJGXMS-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.11
Rot. Bonds5

About ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 107635748) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID107635748
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Nameethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1cc(F)ccc1Br
InChIInChI=1S/C14H15BrFN3O2/c1-3-21-14(20)10-7-18-19(2)13(10)8-17-12-6-9(16)4-5-11(12)15/h4-7,17H,3,8H2,1-2H3
InChIKeyHNGURPWXQJGXMS-UHFFFAOYSA-N
XLogP3.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631343
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630673
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 5-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 102805260
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate (CID 107635748) is ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNc1cc(F)ccc1Br.
What is the InChIKey of ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is HNGURPWXQJGXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c1-3-21-14(20)10-7-18-19(2)13(10)8-17-12-6-9(16)4-5-11(12)15/h4-7,17H,3,8H2,1-2H3.
What are the key properties of ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 356.20 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 107635748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).