methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate

C13H12BrN3O3 — CID 710263

IUPACmethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(Br)cnn2C)cc1
InChIInChI=1S/C13H12BrN3O3/c1-17-11(10(14)7-15-17)12(18)16-9-5-3-8(4-6-9)13(19)20-2/h3-7H,1-2H3,(H,16,18)
InChIKeyNEHZGAPLAZOTFP-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.22
Rot. Bonds3

About methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate

methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate (PubChem CID 710263) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate
PubChem CID710263
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Namemethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(Br)cnn2C)cc1
InChIInChI=1S/C13H12BrN3O3/c1-17-11(10(14)7-15-17)12(18)16-9-5-3-8(4-6-9)13(19)20-2/h3-7H,1-2H3,(H,16,18)
InChIKeyNEHZGAPLAZOTFP-UHFFFAOYSA-N
XLogP2.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate (CID 710263) is methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(Br)cnn2C)cc1.
What is the InChIKey of methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
The InChIKey is NEHZGAPLAZOTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-17-11(10(14)7-15-17)12(18)16-9-5-3-8(4-6-9)13(19)20-2/h3-7H,1-2H3,(H,16,18).
What are the key properties of methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate has a molecular weight of 338.16 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 710263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).