4-(1-methylpyrazol-4-yl)but-3-en-2-one

C8H10N2O — CID 69228806

IUPAC4-(1-methylpyrazol-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C8H10N2O/c1-7(11)3-4-8-5-9-10(2)6-8/h3-6H,1-2H3
InChIKeyGQNVNFTYDBYSRM-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.02
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)but-3-en-2-one

4-(1-methylpyrazol-4-yl)but-3-en-2-one (PubChem CID 69228806) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)but-3-en-2-one
PubChem CID69228806
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name4-(1-methylpyrazol-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C8H10N2O/c1-7(11)3-4-8-5-9-10(2)6-8/h3-6H,1-2H3
InChIKeyGQNVNFTYDBYSRM-UHFFFAOYSA-N
XLogP1.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
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-(1-methylpyrazol-4-yl)but-3-en-2-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)but-3-en-2-one (CID 69228806) is 4-(1-methylpyrazol-4-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)but-3-en-2-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)but-3-en-2-one is CC(=O)C=Cc1cnn(C)c1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)but-3-en-2-one?
The InChIKey is GQNVNFTYDBYSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-7(11)3-4-8-5-9-10(2)6-8/h3-6H,1-2H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)but-3-en-2-one?
4-(1-methylpyrazol-4-yl)but-3-en-2-one has a molecular weight of 150.18 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 69228806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).