(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one

C11H14N2O — CID 6391620

IUPAC(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C/C1CC=CCC1
InChIInChI=1S/C11H14N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-3,7,9H,4-6H2,1H3,(H,13,14)/b10-7+
InChIKeyLTCSHZKZVGOVEA-JXMROGBWSA-N
MW190.25 g/mol
LogP1.77
Rot. Bonds1

About (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one

(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one (PubChem CID 6391620) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one
PubChem CID6391620
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C/C1CC=CCC1
InChIInChI=1S/C11H14N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-3,7,9H,4-6H2,1H3,(H,13,14)/b10-7+
InChIKeyLTCSHZKZVGOVEA-JXMROGBWSA-N
XLogP1.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one (CID 6391620) is (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C/C1CC=CCC1.
What is the InChIKey of (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one?
The InChIKey is LTCSHZKZVGOVEA-JXMROGBWSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-3,7,9H,4-6H2,1H3,(H,13,14)/b10-7+.
What are the key properties of (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one?
(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one has a molecular weight of 190.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 6391620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).