5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one

C24H29N3O — CID 76636223

IUPAC5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc1
InChIInChI=1S/C24H29N3O/c1-6-26(7-2)19-15-13-18(14-16-19)17-21-22(24(3,4)5)25-27(23(21)28)20-11-9-8-10-12-20/h8-17H,6-7H2,1-5H3
InChIKeyFBXWQEVELJWZHN-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.37
Rot. Bonds5

About 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one

5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 76636223) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
PubChem CID76636223
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc1
InChIInChI=1S/C24H29N3O/c1-6-26(7-2)19-15-13-18(14-16-19)17-21-22(24(3,4)5)25-27(23(21)28)20-11-9-8-10-12-20/h8-17H,6-7H2,1-5H3
InChIKeyFBXWQEVELJWZHN-UHFFFAOYSA-N
XLogP5.37
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
CID 54550339
(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one
CID 172997298
4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 3640642
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5103168
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile
CID 98514141
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
5-tert-butyl-2-phenylpyrazole-3,4-dione
CID 15351076
1-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1375989
potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate
CID 59954006
3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135412019
4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)
CID 157102151

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one (CID 76636223) is 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one is CCN(CC)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one?
The InChIKey is FBXWQEVELJWZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-6-26(7-2)19-15-13-18(14-16-19)17-21-22(24(3,4)5)25-27(23(21)28)20-11-9-8-10-12-20/h8-17H,6-7H2,1-5H3.
What are the key properties of 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one?
5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 375.52 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 76636223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).