methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate

C17H16BrN3O4 — CID 95748913

IUPACmethyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2oc3cc(Br)ccc3c2C)c(C)nn1C
InChIInChI=1S/C17H16BrN3O4/c1-8-11-6-5-10(18)7-12(11)25-15(8)16(22)19-13-9(2)20-21(3)14(13)17(23)24-4/h5-7H,1-4H3,(H,19,22)
InChIKeyXCNMSXAEYVXSSW-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.58
Rot. Bonds3

About methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95748913) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95748913
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Namemethyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2oc3cc(Br)ccc3c2C)c(C)nn1C
InChIInChI=1S/C17H16BrN3O4/c1-8-11-6-5-10(18)7-12(11)25-15(8)16(22)19-13-9(2)20-21(3)14(13)17(23)24-4/h5-7H,1-4H3,(H,19,22)
InChIKeyXCNMSXAEYVXSSW-UHFFFAOYSA-N
XLogP3.58
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate (CID 95748913) is methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2oc3cc(Br)ccc3c2C)c(C)nn1C.
What is the InChIKey of methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is XCNMSXAEYVXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-8-11-6-5-10(18)7-12(11)25-15(8)16(22)19-13-9(2)20-21(3)14(13)17(23)24-4/h5-7H,1-4H3,(H,19,22).
What are the key properties of methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 406.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95748913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).