dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate

C16H16BrN3O5 — CID 19267253

IUPACdimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCCn1cc(Br)c(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)n1
InChIInChI=1S/C16H16BrN3O5/c1-4-20-8-12(17)13(19-20)14(21)18-11-6-9(15(22)24-2)5-10(7-11)16(23)25-3/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyBWSZPCQSJYLWIM-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.49
Rot. Bonds5

About dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 19267253) has the molecular formula C16H16BrN3O5 and a molecular weight of 410.22 g/mol. Its IUPAC name is dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID19267253
Molecular FormulaC16H16BrN3O5
Molecular Weight410.22 g/mol
Exact Mass409.03
IUPAC Namedimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCCn1cc(Br)c(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)n1
InChIInChI=1S/C16H16BrN3O5/c1-4-20-8-12(17)13(19-20)14(21)18-11-6-9(15(22)24-2)5-10(7-11)16(23)25-3/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyBWSZPCQSJYLWIM-UHFFFAOYSA-N
XLogP2.49
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 19474183
4-bromo-1-ethyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 973635
methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
CID 994072
dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19468354
4-bromo-1-ethyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 35324833
4-bromo-N-(2,5-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 1210310
4-bromo-1-ethyl-N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19267490
4-bromo-N-(2,6-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 19267283
4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
CID 35535212
4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide
CID 3435911
4-bromo-1-ethyl-N-(4-pyrazol-1-ylphenyl)pyrazole-3-carboxamide
CID 35534221
4-bromo-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19267324

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate (CID 19267253) is dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate is CCn1cc(Br)c(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)n1.
What is the InChIKey of dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is BWSZPCQSJYLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5/c1-4-20-8-12(17)13(19-20)14(21)18-11-6-9(15(22)24-2)5-10(7-11)16(23)25-3/h5-8H,4H2,1-3H3,(H,18,21).
What are the key properties of dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 410.22 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19267253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).