(4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one

C22H20N4O — CID 7419006

IUPAC(4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)NN=C2C)cc1
InChIInChI=1S/C22H20N4O/c1-3-16-9-11-17(12-10-16)21-18(13-20-15(2)23-24-22(20)27)14-26(25-21)19-7-5-4-6-8-19/h4-14H,3H2,1-2H3,(H,24,27)/b20-13+
InChIKeyRLYMEDYXGRYRMG-DEDYPNTBSA-N
MW356.43 g/mol
LogP3.99
Rot. Bonds4

About (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one

(4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 7419006) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID7419006
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)NN=C2C)cc1
InChIInChI=1S/C22H20N4O/c1-3-16-9-11-17(12-10-16)21-18(13-20-15(2)23-24-22(20)27)14-26(25-21)19-7-5-4-6-8-19/h4-14H,3H2,1-2H3,(H,24,27)/b20-13+
InChIKeyRLYMEDYXGRYRMG-DEDYPNTBSA-N
XLogP3.99
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 1356286
(4E)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 6344037
5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1351470
(5Z)-3-ethyl-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351679
N-[(E)-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 21236227
5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1391871
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2815340
(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 42917278
5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1351608
4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
CID 139235497
(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6370906
5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5109137

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one (CID 7419006) is (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one is CCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)NN=C2C)cc1.
What is the InChIKey of (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is RLYMEDYXGRYRMG-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H20N4O/c1-3-16-9-11-17(12-10-16)21-18(13-20-15(2)23-24-22(20)27)14-26(25-21)19-7-5-4-6-8-19/h4-14H,3H2,1-2H3,(H,24,27)/b20-13+.
What are the key properties of (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
(4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 356.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 7419006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).