methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate

C12H17N3O3 — CID 118667802

IUPACmethyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1nc(C)cc1C
InChIInChI=1S/C12H17N3O3/c1-9-7-10(2)15(14-9)8-11(16)13-6-4-5-12(17)18-3/h4-5,7H,6,8H2,1-3H3,(H,13,16)/b5-4+
InChIKeyXNQREIWNMMLDBH-SNAWJCMRSA-N
MW251.29 g/mol
LogP0.35
Rot. Bonds5

About methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate

methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate (PubChem CID 118667802) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate
PubChem CID118667802
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cn1nc(C)cc1C
InChIInChI=1S/C12H17N3O3/c1-9-7-10(2)15(14-9)8-11(16)13-6-4-5-12(17)18-3/h4-5,7H,6,8H2,1-3H3,(H,13,16)/b5-4+
InChIKeyXNQREIWNMMLDBH-SNAWJCMRSA-N
XLogP0.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.35
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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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-(3-trimethoxysilylpropyl)acetamide
CID 156761758
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 573590
N-(cyclopropylmethyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 55028096
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 62659650
2-(3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 19525804
methyl (E)-4-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]but-2-enoate
CID 146099734
N-(2-aminopropyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 63733136
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65037208
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81368159
2-(3,5-dimethylpyrazol-1-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362411
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814
N-(2,2-difluoro-3-hydroxypropyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 113462775

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate (CID 118667802) is methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)Cn1nc(C)cc1C.
What is the InChIKey of methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is XNQREIWNMMLDBH-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-7-10(2)15(14-9)8-11(16)13-6-4-5-12(17)18-3/h4-5,7H,6,8H2,1-3H3,(H,13,16)/b5-4+.
What are the key properties of methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate?
methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 251.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 118667802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).