ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate

C11H14BrN3O3 — CID 19475167

IUPACethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C11H14BrN3O3/c1-4-18-9(16)5-7(2)14-11(17)10-8(12)6-13-15(10)3/h5-6H,4H2,1-3H3,(H,14,17)/b7-5+
InChIKeyOCRKHVJLDKFYSK-FNORWQNLSA-N
MW316.16 g/mol
LogP1.38
Rot. Bonds4

About ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate

ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate (PubChem CID 19475167) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate
PubChem CID19475167
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Nameethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C11H14BrN3O3/c1-4-18-9(16)5-7(2)14-11(17)10-8(12)6-13-15(10)3/h5-6H,4H2,1-3H3,(H,14,17)/b7-5+
InChIKeyOCRKHVJLDKFYSK-FNORWQNLSA-N
XLogP1.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate 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 ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate (CID 19475167) is ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1c(Br)cnn1C.
What is the InChIKey of ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate?
The InChIKey is OCRKHVJLDKFYSK-FNORWQNLSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-4-18-9(16)5-7(2)14-11(17)10-8(12)6-13-15(10)3/h5-6H,4H2,1-3H3,(H,14,17)/b7-5+.
What are the key properties of ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate?
ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate has a molecular weight of 316.16 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 19475167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).