ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate

C14H14BrN3O3 — CID 43623829

IUPACethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnn(C)c2)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c1-3-21-14(20)9-4-5-12(11(15)6-9)17-13(19)10-7-16-18(2)8-10/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyHDWBELSSFQAOPP-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate

ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate (PubChem CID 43623829) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
PubChem CID43623829
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Nameethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnn(C)c2)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c1-3-21-14(20)9-4-5-12(11(15)6-9)17-13(19)10-7-16-18(2)8-10/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyHDWBELSSFQAOPP-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-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 43664920
ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
CID 43623837
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
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
N-(2-bromo-5-methylphenyl)-1-methylpyrazole-4-carboxamide
CID 82757494
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-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 43623847
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate (CID 43623829) is ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnn(C)c2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
The InChIKey is HDWBELSSFQAOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-3-21-14(20)9-4-5-12(11(15)6-9)17-13(19)10-7-16-18(2)8-10/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
ethyl 3-bromo-4-[(1-methylpyrazole-4-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-[(1-methylpyrazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 43623829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).