3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one

C10H14N2O — CID 147202243

IUPAC3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=C/C=C/C(C)C
InChIInChI=1S/C10H14N2O/c1-7(2)5-4-6-9-8(3)11-12-10(9)13/h4-7H,1-3H3,(H,12,13)/b5-4+,9-6?
InChIKeyCDOBKGRMQPOPFP-FJHBTXJBSA-N
MW178.23 g/mol
LogP1.63
Rot. Bonds2

About 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one

3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one (PubChem CID 147202243) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
PubChem CID147202243
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=C/C=C/C(C)C
InChIInChI=1S/C10H14N2O/c1-7(2)5-4-6-9-8(3)11-12-10(9)13/h4-7H,1-3H3,(H,12,13)/b5-4+,9-6?
InChIKeyCDOBKGRMQPOPFP-FJHBTXJBSA-N
XLogP1.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-isopropylidene-3-methyl-1H-pyrazol-5-one
CID 456815
(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one
CID 6391620
5-ethyl-3-methyl-1H-pyridazin-6-one
CID 54103257
3H-Pyrazol-3-one, 4-[(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-
CID 109370
3-Methyl-4-(3'-pentylmethylene)-5-pyrazolone
CID 129786397
Einecs 270-394-9
CID 6437455
(4E)-4-ethylidene-3-methyl-1H-pyrazol-5-one
CID 12451774
4-methyl-2H-cinnolin-3-one
CID 13614111
2H-cyclohepta[c]pyrazol-3-one
CID 56607437
(4Z)-3-methyl-4-[5-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)penta-2,4-dienylidene]-1H-pyrazol-5-one
CID 59037839
3-methyl-4-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-5-one
CID 59077387
(4Z)-2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887935

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one (CID 147202243) is 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one is CC1=NNC(=O)C1=C/C=C/C(C)C.
What is the InChIKey of 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
The InChIKey is CDOBKGRMQPOPFP-FJHBTXJBSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7(2)5-4-6-9-8(3)11-12-10(9)13/h4-7H,1-3H3,(H,12,13)/b5-4+,9-6?.
What are the key properties of 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one has a molecular weight of 178.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 147202243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).