ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate

C17H20BrN3O6 — CID 108761505

IUPACethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cc(OC)c(OC)c(OC)c1Br
InChIInChI=1S/C17H20BrN3O6/c1-6-27-17(23)10-8-19-21(2)15(10)20-16(22)9-7-11(24-3)13(25-4)14(26-5)12(9)18/h7-8H,6H2,1-5H3,(H,20,22)
InChIKeyCYTZJVWKTCWURJ-UHFFFAOYSA-N
MW442.27 g/mol
LogP2.64
Rot. Bonds7

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

ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761505) has the molecular formula C17H20BrN3O6 and a molecular weight of 442.27 g/mol. Its IUPAC name is ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761505
Molecular FormulaC17H20BrN3O6
Molecular Weight442.27 g/mol
Exact Mass441.05
IUPAC Nameethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cc(OC)c(OC)c(OC)c1Br
InChIInChI=1S/C17H20BrN3O6/c1-6-27-17(23)10-8-19-21(2)15(10)20-16(22)9-7-11(24-3)13(25-4)14(26-5)12(9)18/h7-8H,6H2,1-5H3,(H,20,22)
InChIKeyCYTZJVWKTCWURJ-UHFFFAOYSA-N
XLogP2.64
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(2-amino-4-methoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 110451725
ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19585303
ethyl 5-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19508632
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate
CID 108763545
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268377
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19440794

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate (CID 108761505) is ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1cc(OC)c(OC)c(OC)c1Br.
What is the InChIKey of ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is CYTZJVWKTCWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O6/c1-6-27-17(23)10-8-19-21(2)15(10)20-16(22)9-7-11(24-3)13(25-4)14(26-5)12(9)18/h7-8H,6H2,1-5H3,(H,20,22).
What are the key properties of ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 442.27 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).