methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate

C14H14BrN3O3 — CID 2167889

IUPACmethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate
SMILESCCn1ncc(Br)c1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H14BrN3O3/c1-3-18-12(10(15)8-16-18)13(19)17-11-7-5-4-6-9(11)14(20)21-2/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyUPAAJMBCKSEKSH-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate

methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate (PubChem CID 2167889) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate
PubChem CID2167889
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Namemethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate
SMILESCCn1ncc(Br)c1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H14BrN3O3/c1-3-18-12(10(15)8-16-18)13(19)17-11-7-5-4-6-9(11)14(20)21-2/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyUPAAJMBCKSEKSH-UHFFFAOYSA-N
XLogP2.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate (CID 2167889) is methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate is CCn1ncc(Br)c1C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The InChIKey is UPAAJMBCKSEKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-3-18-12(10(15)8-16-18)13(19)17-11-7-5-4-6-9(11)14(20)21-2/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate?
methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate has a molecular weight of 352.19 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 2167889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).