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

C12H18N2O — CID 83094881

IUPAC(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H18N2O/c1-9(15)6-7-10-8-14(5)13-11(10)12(2,3)4/h6-8H,1-5H3/b7-6+
InChIKeyGQSQLTRMXPGTNI-VOTSOKGWSA-N
MW206.29 g/mol
LogP2.32
Rot. Bonds2

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

(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one (PubChem CID 83094881) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one
PubChem CID83094881
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H18N2O/c1-9(15)6-7-10-8-14(5)13-11(10)12(2,3)4/h6-8H,1-5H3/b7-6+
InChIKeyGQSQLTRMXPGTNI-VOTSOKGWSA-N
XLogP2.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.32
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 (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one (CID 83094881) is (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one is CC(=O)/C=C/c1cn(C)nc1C(C)(C)C.
What is the InChIKey of (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one?
The InChIKey is GQSQLTRMXPGTNI-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9(15)6-7-10-8-14(5)13-11(10)12(2,3)4/h6-8H,1-5H3/b7-6+.
What are the key properties of (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one?
(E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 83094881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).