2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one

C11H16N2O — CID 158434743

IUPAC2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=C/C=C/C(C)C
InChIInChI=1S/C11H16N2O/c1-8(2)6-5-7-10-9(3)12-13(4)11(10)14/h5-8H,1-4H3/b6-5+,10-7?
InChIKeyHCBYCOSRFAYJDT-FEGZXCSJSA-N
MW192.26 g/mol
LogP1.97
Rot. Bonds2

About 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one

2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one (PubChem CID 158434743) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
PubChem CID158434743
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
SMILESCC1=NN(C)C(=O)C1=C/C=C/C(C)C
InChIInChI=1S/C11H16N2O/c1-8(2)6-5-7-10-9(3)12-13(4)11(10)14/h5-8H,1-4H3/b6-5+,10-7?
InChIKeyHCBYCOSRFAYJDT-FEGZXCSJSA-N
XLogP1.97
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.97
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

(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 59887946
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
4-Ethyl-2,6-dimethylpyridazin-3-one
CID 59120442
2,5-Dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
CID 59872787
(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one
CID 59887615
(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887922
(4Z)-2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887935
(4Z)-3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
CID 59887958
(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one
CID 59887962
4-(3,5-Diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,5-dimethylpyrazol-3-one
CID 60102403

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one (CID 158434743) is 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one is CC1=NN(C)C(=O)C1=C/C=C/C(C)C.
What is the InChIKey of 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
The InChIKey is HCBYCOSRFAYJDT-FEGZXCSJSA-N. The full InChI is InChI=1S/C11H16N2O/c1-8(2)6-5-7-10-9(3)12-13(4)11(10)14/h5-8H,1-4H3/b6-5+,10-7?.
What are the key properties of 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one has a molecular weight of 192.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one is sourced from PubChem (CID 158434743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).