methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate

C17H19N3O3 — CID 167903378

IUPACmethyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cn(C)nc1Cc1ccccc1
InChIInChI=1S/C17H19N3O3/c1-20-12-14(17(22)18-10-6-9-16(21)23-2)15(19-20)11-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3,(H,18,22)/b9-6+
InChIKeyJGTSPMYGNXPEKH-RMKNXTFCSA-N
MW313.36 g/mol
LogP1.47
Rot. Bonds6

About methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate

methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate (PubChem CID 167903378) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate
PubChem CID167903378
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cn(C)nc1Cc1ccccc1
InChIInChI=1S/C17H19N3O3/c1-20-12-14(17(22)18-10-6-9-16(21)23-2)15(19-20)11-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3,(H,18,22)/b9-6+
InChIKeyJGTSPMYGNXPEKH-RMKNXTFCSA-N
XLogP1.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate (CID 167903378) is methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cn(C)nc1Cc1ccccc1.
What is the InChIKey of methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate?
The InChIKey is JGTSPMYGNXPEKH-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20-12-14(17(22)18-10-6-9-16(21)23-2)15(19-20)11-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3,(H,18,22)/b9-6+.
What are the key properties of methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate has a molecular weight of 313.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 167903378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).