4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid

C8H9BrN2O2 — CID 131849851

IUPAC4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid
SMILESCc1nn(CC=CC(=O)O)cc1Br
InChIInChI=1S/C8H9BrN2O2/c1-6-7(9)5-11(10-6)4-2-3-8(12)13/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyXLFBXQQAXHHICL-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.59
Rot. Bonds3

About 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid

4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid (PubChem CID 131849851) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid
PubChem CID131849851
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid
SMILESCc1nn(CC=CC(=O)O)cc1Br
InChIInChI=1S/C8H9BrN2O2/c1-6-7(9)5-11(10-6)4-2-3-8(12)13/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyXLFBXQQAXHHICL-UHFFFAOYSA-N
XLogP1.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid?
The IUPAC name of 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid (CID 131849851) is 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid is Cc1nn(CC=CC(=O)O)cc1Br.
What is the InChIKey of 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid?
The InChIKey is XLFBXQQAXHHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-6-7(9)5-11(10-6)4-2-3-8(12)13/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid?
4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid has a molecular weight of 245.08 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylpyrazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 131849851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).