(E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one

C13H20N2O — CID 671685

IUPAC(E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one
SMILESCc1nn(C)c(C)c1/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-9-11(10(2)15(6)14-9)7-8-12(16)13(3,4)5/h7-8H,1-6H3/b8-7+
InChIKeyMIRFYIGEETVNMM-BQYQJAHWSA-N
MW220.32 g/mol
LogP2.67
Rot. Bonds2

About (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one

(E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one (PubChem CID 671685) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one
PubChem CID671685
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one
SMILESCc1nn(C)c(C)c1/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-9-11(10(2)15(6)14-9)7-8-12(16)13(3,4)5/h7-8H,1-6H3/b8-7+
InChIKeyMIRFYIGEETVNMM-BQYQJAHWSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.67
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)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one (CID 671685) is (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one is Cc1nn(C)c(C)c1/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one?
The InChIKey is MIRFYIGEETVNMM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20N2O/c1-9-11(10(2)15(6)14-9)7-8-12(16)13(3,4)5/h7-8H,1-6H3/b8-7+.
What are the key properties of (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one?
(E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one has a molecular weight of 220.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-one is sourced from PubChem (CID 671685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).