(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea

C22H23BrN4O2 — CID 135644349

IUPAC(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)/N=C/c1c(C)[nH]n(-c2ccc(Br)c(C)c2C)c1=O
InChIInChI=1S/C22H23BrN4O2/c1-5-16-8-6-7-9-19(16)25-22(29)24-12-17-15(4)26-27(21(17)28)20-11-10-18(23)13(2)14(20)3/h6-12,26H,5H2,1-4H3,(H,25,29)/b24-12+
InChIKeyLWAYDRVJOKNKGU-WYMPLXKRSA-N
MW455.36 g/mol
LogP5.07
Rot. Bonds4

About (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea

(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea (PubChem CID 135644349) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea
PubChem CID135644349
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)/N=C/c1c(C)[nH]n(-c2ccc(Br)c(C)c2C)c1=O
InChIInChI=1S/C22H23BrN4O2/c1-5-16-8-6-7-9-19(16)25-22(29)24-12-17-15(4)26-27(21(17)28)20-11-10-18(23)13(2)14(20)3/h6-12,26H,5H2,1-4H3,(H,25,29)/b24-12+
InChIKeyLWAYDRVJOKNKGU-WYMPLXKRSA-N
XLogP5.07
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 137069991
2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one
CID 137070337
2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070085
1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea
CID 137073798
4-bromo-N-(2-ethylphenyl)-3-methylbenzamide
CID 112705717
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135467521
N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 135601269
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
N-(2-ethylphenyl)-2-(methanesulfonamido)acetamide
CID 47013160
(E)-3-(2-bromophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]prop-2-enamide
CID 40730718

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea?
The IUPAC name of (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea (CID 135644349) is (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea.
What is the SMILES notation for (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea?
The canonical SMILES for (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)/N=C/c1c(C)[nH]n(-c2ccc(Br)c(C)c2C)c1=O.
What is the InChIKey of (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea?
The InChIKey is LWAYDRVJOKNKGU-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-5-16-8-6-7-9-19(16)25-22(29)24-12-17-15(4)26-27(21(17)28)20-11-10-18(23)13(2)14(20)3/h6-12,26H,5H2,1-4H3,(H,25,29)/b24-12+.
What are the key properties of (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea?
(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea has a molecular weight of 455.36 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea is sourced from PubChem (CID 135644349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).