ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate

C20H17BrFN3O3 — CID 43068484

IUPACethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)c3cc(F)ccc3Br)c2)c1C
InChIInChI=1S/C20H17BrFN3O3/c1-3-28-20(27)17-11-23-25(12(17)2)15-6-4-5-14(10-15)24-19(26)16-9-13(22)7-8-18(16)21/h4-11H,3H2,1-2H3,(H,24,26)
InChIKeyAJJWTHSSHBOENG-UHFFFAOYSA-N
MW446.28 g/mol
LogP4.51
Rot. Bonds5

About ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 43068484) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID43068484
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC Nameethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)c3cc(F)ccc3Br)c2)c1C
InChIInChI=1S/C20H17BrFN3O3/c1-3-28-20(27)17-11-23-25(12(17)2)15-6-4-5-14(10-15)24-19(26)16-9-13(22)7-8-18(16)21/h4-11H,3H2,1-2H3,(H,24,26)
InChIKeyAJJWTHSSHBOENG-UHFFFAOYSA-N
XLogP4.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 119294307
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CID 43068470
ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 119732428
ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294325
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CID 33254821
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CID 51116612
ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
CID 38606807
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CID 54513433
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CID 120925521
ethyl 5-methyl-1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 43072028
ethyl 1-(4-fluoro-2-methylphenyl)-5-methylpyrazole-4-carboxylate
CID 55258068
ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate (CID 43068484) is ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)c3cc(F)ccc3Br)c2)c1C.
What is the InChIKey of ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is AJJWTHSSHBOENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c1-3-28-20(27)17-11-23-25(12(17)2)15-6-4-5-14(10-15)24-19(26)16-9-13(22)7-8-18(16)21/h4-11H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 446.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 43068484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).