2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid

C11H14N4O4 — CID 76991902

IUPAC2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1cnn(C)c1
InChIInChI=1S/C11H14N4O4/c1-6(7(2)10(17)18)9(16)14-11(19)13-8-4-12-15(3)5-8/h4-5H,1-3H3,(H,17,18)(H2,13,14,16,19)
InChIKeyMQTLZUJHNVACLG-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.49
Rot. Bonds3

About 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76991902) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76991902
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1cnn(C)c1
InChIInChI=1S/C11H14N4O4/c1-6(7(2)10(17)18)9(16)14-11(19)13-8-4-12-15(3)5-8/h4-5H,1-3H3,(H,17,18)(H2,13,14,16,19)
InChIKeyMQTLZUJHNVACLG-UHFFFAOYSA-N
XLogP0.49
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.49
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

2,3-dimethyl-4-[(1-methylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
CID 76991406
6-[(1-methylpyrazol-4-yl)carbamoylamino]-6-oxohexanoic acid
CID 43535239
2-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 61199626
4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991438
1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61197194
3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide
CID 130157202
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
1-cyclobutyl-3-(1-methylpyrazol-4-yl)urea
CID 115617906
2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76991932
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
2-hydroxy-3-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 66166738

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 76991902) is 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)Nc1cnn(C)c1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is MQTLZUJHNVACLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-6(7(2)10(17)18)9(16)14-11(19)13-8-4-12-15(3)5-8/h4-5H,1-3H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 266.26 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).