4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C16H16N4O — CID 4774616

IUPAC4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCn1ccc(C=C2C(=O)N(c3ccccc3)N=C2C)n1
InChIInChI=1S/C16H16N4O/c1-3-19-10-9-13(18-19)11-15-12(2)17-20(16(15)21)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyMEULDNXSRKQBGP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.71
Rot. Bonds3

About 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 4774616) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID4774616
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCn1ccc(C=C2C(=O)N(c3ccccc3)N=C2C)n1
InChIInChI=1S/C16H16N4O/c1-3-19-10-9-13(18-19)11-15-12(2)17-20(16(15)21)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyMEULDNXSRKQBGP-UHFFFAOYSA-N
XLogP2.71
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-4-(diethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 6383687
(4Z)-5-methyl-2-phenyl-4-(quinolin-2-ylmethylidene)pyrazol-3-one
CID 98063836
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 53491331
4-[[5-(diethylamino)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 91988886
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 4774616) is 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CCn1ccc(C=C2C(=O)N(c3ccccc3)N=C2C)n1.
What is the InChIKey of 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is MEULDNXSRKQBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-3-19-10-9-13(18-19)11-15-12(2)17-20(16(15)21)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4774616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).