ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate

C15H16BrN3O3 — CID 1301789

IUPACethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nn(CC)cc2Br)cc1
InChIInChI=1S/C15H16BrN3O3/c1-3-19-9-12(16)13(18-19)14(20)17-11-7-5-10(6-8-11)15(21)22-4-2/h5-9H,3-4H2,1-2H3,(H,17,20)
InChIKeySWMAYELXHPEERP-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.09
Rot. Bonds5

About ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate

ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate (PubChem CID 1301789) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
PubChem CID1301789
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Nameethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nn(CC)cc2Br)cc1
InChIInChI=1S/C15H16BrN3O3/c1-3-19-9-12(16)13(18-19)14(20)17-11-7-5-10(6-8-11)15(21)22-4-2/h5-9H,3-4H2,1-2H3,(H,17,20)
InChIKeySWMAYELXHPEERP-UHFFFAOYSA-N
XLogP3.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate (CID 1301789) is ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nn(CC)cc2Br)cc1.
What is the InChIKey of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The InChIKey is SWMAYELXHPEERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-3-19-9-12(16)13(18-19)14(20)17-11-7-5-10(6-8-11)15(21)22-4-2/h5-9H,3-4H2,1-2H3,(H,17,20).
What are the key properties of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate has a molecular weight of 366.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 1301789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).