4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid

C9H11N3O3 — CID 77042529

IUPAC4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccc(C(N)=O)n1
InChIInChI=1S/C9H11N3O3/c1-6(4-8(13)14)5-12-3-2-7(11-12)9(10)15/h2-4H,5H2,1H3,(H2,10,15)(H,13,14)
InChIKeyGDZDAFLJEGAIHL-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.01
Rot. Bonds4

About 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid

4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77042529) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid
PubChem CID77042529
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccc(C(N)=O)n1
InChIInChI=1S/C9H11N3O3/c1-6(4-8(13)14)5-12-3-2-7(11-12)9(10)15/h2-4H,5H2,1H3,(H2,10,15)(H,13,14)
InChIKeyGDZDAFLJEGAIHL-UHFFFAOYSA-N
XLogP0.01
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid (CID 77042529) is 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)Cn1ccc(C(N)=O)n1.
What is the InChIKey of 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is GDZDAFLJEGAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-6(4-8(13)14)5-12-3-2-7(11-12)9(10)15/h2-4H,5H2,1H3,(H2,10,15)(H,13,14).
What are the key properties of 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid?
4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 209.21 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77042529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).