ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate

C14H14BrN3O3 — CID 43664920

IUPACethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnn2C)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c1-3-21-14(20)9-4-5-11(10(15)8-9)17-13(19)12-6-7-16-18(12)2/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyIIURPLHIRBOVGT-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate

ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate (PubChem CID 43664920) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
PubChem CID43664920
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Nameethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnn2C)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c1-3-21-14(20)9-4-5-11(10(15)8-9)17-13(19)12-6-7-16-18(12)2/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyIIURPLHIRBOVGT-UHFFFAOYSA-N
XLogP2.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43623829
N-(2,4-dibromophenyl)-2-methylpyrazole-3-carboxamide
CID 47083946
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 4-fluoro-2-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 154756470
N-(2-bromo-4-sulfamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 61129736
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
CID 43623837
ethyl 3-bromo-4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzoate
CID 43423490
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
CID 43623885
ethyl 3-bromo-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoate
CID 43623843
methyl 4-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 6467487
ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 43623847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate (CID 43664920) is ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccnn2C)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate?
The InChIKey is IIURPLHIRBOVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-3-21-14(20)9-4-5-11(10(15)8-9)17-13(19)12-6-7-16-18(12)2/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate?
ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate has a molecular weight of 352.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 43664920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).