(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one

C12H18N2O — CID 59887615

IUPAC(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)/C1=C(\C)C(C)=C(C)C
InChIInChI=1S/C12H18N2O/c1-7(2)8(3)9(4)11-10(5)13-14(6)12(11)15/h1-6H3/b11-9+
InChIKeyLVWJUTWQNJETNZ-PKNBQFBNSA-N
MW206.29 g/mol
LogP2.51
Rot. Bonds1

About (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one

(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one (PubChem CID 59887615) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one
PubChem CID59887615
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)/C1=C(\C)C(C)=C(C)C
InChIInChI=1S/C12H18N2O/c1-7(2)8(3)9(4)11-10(5)13-14(6)12(11)15/h1-6H3/b11-9+
InChIKeyLVWJUTWQNJETNZ-PKNBQFBNSA-N
XLogP2.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5,6-Tetramethylpyridazin-3-one
CID 18683336
4-Ethylidene-2,5-dimethylpyrazol-3-one
CID 22950815
2,5-Dimethyl-4-propan-2-ylidenepyrazol-3-one
CID 22950817
4-Cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one
CID 23534330
2,5-Dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
CID 59872787
4-Ethylidene-2,5-dimethylpyrazol-3-one;yttrium
CID 59878742
(4Z)-2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887935
Ethane;5-ethyl-2,4,6-trimethylpyridazin-3-one
CID 90827651
2-Ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one
CID 118402957
2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 158434743
(4E)-4-ethylidene-2,5-dimethylpyrazol-3-one
CID 20764738
4-Ethylidene-2,5-dimethylpyrazol-3-one;yttrium(3+)
CID 22950814

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one?
The IUPAC name of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one (CID 59887615) is (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one?
The canonical SMILES for (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one is CC1=NN(C)C(=O)/C1=C(\C)C(C)=C(C)C.
What is the InChIKey of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one?
The InChIKey is LVWJUTWQNJETNZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H18N2O/c1-7(2)8(3)9(4)11-10(5)13-14(6)12(11)15/h1-6H3/b11-9+.
What are the key properties of (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one?
(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one has a molecular weight of 206.29 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 59887615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).