4-dodecylidene-3-methyl-1H-pyrazol-5-one

C16H28N2O — CID 71415243

IUPAC4-dodecylidene-3-methyl-1H-pyrazol-5-one
SMILESCCCCCCCCCCCC=C1C(=O)NN=C1C
InChIInChI=1S/C16H28N2O/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(2)17-18-16(15)19/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyKPERGWPUEFPYOS-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.34
Rot. Bonds10

About 4-dodecylidene-3-methyl-1H-pyrazol-5-one

4-dodecylidene-3-methyl-1H-pyrazol-5-one (PubChem CID 71415243) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-dodecylidene-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-dodecylidene-3-methyl-1H-pyrazol-5-one
PubChem CID71415243
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name4-dodecylidene-3-methyl-1H-pyrazol-5-one
SMILESCCCCCCCCCCCC=C1C(=O)NN=C1C
InChIInChI=1S/C16H28N2O/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(2)17-18-16(15)19/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyKPERGWPUEFPYOS-UHFFFAOYSA-N
XLogP4.34
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.34
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-dodecylidene-3-methyl-1H-pyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5,6-tri(tridecylidene)-1H-pyridazine
CID 173444267
3-heptylidenepyrrolidine-2,5-dione
CID 141176728
(4Z)-4-nonylidenepyrazolidin-3-one
CID 88776444
hexanal;titanium
CID 87066655
decanal;decane
CID 157361056
azane;octadecanal
CID 87079794
tetrakis(rhodium);tridecanal
CID 173078093
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
heptadecylidenecyclopropane
CID 19760704
3-heptylidene-5-methylfuran-2-one
CID 66763468

Frequently Asked Questions

What is the IUPAC name of 4-dodecylidene-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-dodecylidene-3-methyl-1H-pyrazol-5-one (CID 71415243) is 4-dodecylidene-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-dodecylidene-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-dodecylidene-3-methyl-1H-pyrazol-5-one is CCCCCCCCCCCC=C1C(=O)NN=C1C.
What is the InChIKey of 4-dodecylidene-3-methyl-1H-pyrazol-5-one?
The InChIKey is KPERGWPUEFPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-3-4-5-6-7-8-9-10-11-12-13-15-14(2)17-18-16(15)19/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 4-dodecylidene-3-methyl-1H-pyrazol-5-one?
4-dodecylidene-3-methyl-1H-pyrazol-5-one has a molecular weight of 264.41 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylidene-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 71415243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).