2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid

C12H16N4O4 — CID 76992391

IUPAC2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCn1cccn1
InChIInChI=1S/C12H16N4O4/c1-8(9(2)11(18)19)10(17)15-12(20)13-5-7-16-6-3-4-14-16/h3-4,6H,5,7H2,1-2H3,(H,18,19)(H2,13,15,17,20)
InChIKeyNXZJZBYENUBHTD-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.13
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid (PubChem CID 76992391) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid
PubChem CID76992391
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCn1cccn1
InChIInChI=1S/C12H16N4O4/c1-8(9(2)11(18)19)10(17)15-12(20)13-5-7-16-6-3-4-14-16/h3-4,6H,5,7H2,1-2H3,(H,18,19)(H2,13,15,17,20)
InChIKeyNXZJZBYENUBHTD-UHFFFAOYSA-N
XLogP0.13
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-pyrazol-1-ylethyl)urea
CID 23548396
2-chloro-N-(2-pyrazol-1-ylethylcarbamoyl)acetamide
CID 61461806
2-(2-pyrazol-1-ylethylcarbamoylamino)acetic acid
CID 61461230
4-oxo-4-(2-pyrazol-1-ylethylamino)butanoic acid
CID 61460027
1-phenyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747699
2-hydroxy-2-methyl-3-(2-pyrazol-1-ylethylcarbamoylamino)propanoic acid
CID 66176150
1,1-diethyl-3-(2-pyrazol-1-ylethyl)urea
CID 115629319
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
2-bromo-N-(2-pyrazol-1-ylethyl)butanamide
CID 62855459
(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 63305203
3-(tert-butylamino)-N-(2-pyrazol-1-ylethyl)propanamide
CID 54951704
2,2-diphenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 110716549

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid (CID 76992391) is 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCCn1cccn1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid?
The InChIKey is NXZJZBYENUBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8(9(2)11(18)19)10(17)15-12(20)13-5-7-16-6-3-4-14-16/h3-4,6H,5,7H2,1-2H3,(H,18,19)(H2,13,15,17,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 76992391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).