1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea

C19H16BrFN4O2 — CID 136854046

IUPAC1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea
SMILESCc1cc(Br)ccc1-n1[nH]c(C)c(C=NC(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C19H16BrFN4O2/c1-11-9-13(20)3-8-17(11)25-18(26)16(12(2)24-25)10-22-19(27)23-15-6-4-14(21)5-7-15/h3-10,24H,1-2H3,(H,23,27)
InChIKeyZRIZOSIORSCJOK-UHFFFAOYSA-N
MW431.27 g/mol
LogP4.34
Rot. Bonds3

About 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea

1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea (PubChem CID 136854046) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea
PubChem CID136854046
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea
SMILESCc1cc(Br)ccc1-n1[nH]c(C)c(C=NC(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C19H16BrFN4O2/c1-11-9-13(20)3-8-17(11)25-18(26)16(12(2)24-25)10-22-19(27)23-15-6-4-14(21)5-7-15/h3-10,24H,1-2H3,(H,23,27)
InChIKeyZRIZOSIORSCJOK-UHFFFAOYSA-N
XLogP4.34
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea (CID 136854046) is 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea is Cc1cc(Br)ccc1-n1[nH]c(C)c(C=NC(=O)Nc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
The InChIKey is ZRIZOSIORSCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O2/c1-11-9-13(20)3-8-17(11)25-18(26)16(12(2)24-25)10-22-19(27)23-15-6-4-14(21)5-7-15/h3-10,24H,1-2H3,(H,23,27).
What are the key properties of 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea has a molecular weight of 431.27 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 136854046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).