dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate

C16H16BrN3O5 — CID 3243666

IUPACdimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C16H16BrN3O5/c1-4-20-13(11(17)8-18-20)14(21)19-12-7-9(15(22)24-2)5-6-10(12)16(23)25-3/h5-8H,4H2,1-3H3,(H,19,21)
InChIKeyQQZKGVUNEZYOTE-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.49
Rot. Bonds5

About dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 3243666) has the molecular formula C16H16BrN3O5 and a molecular weight of 410.22 g/mol. Its IUPAC name is dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate
PubChem CID3243666
Molecular FormulaC16H16BrN3O5
Molecular Weight410.22 g/mol
Exact Mass409.03
IUPAC Namedimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C16H16BrN3O5/c1-4-20-13(11(17)8-18-20)14(21)19-12-7-9(15(22)24-2)5-6-10(12)16(23)25-3/h5-8H,4H2,1-3H3,(H,19,21)
InChIKeyQQZKGVUNEZYOTE-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

Analyze dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate (CID 3243666) is dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate is CCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is QQZKGVUNEZYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5/c1-4-20-13(11(17)8-18-20)14(21)19-12-7-9(15(22)24-2)5-6-10(12)16(23)25-3/h5-8H,4H2,1-3H3,(H,19,21).
What are the key properties of dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-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 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3243666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).