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

C19H16BrFN4O2 — CID 135635200

IUPAC(1E)-1-[[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=N/C(=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)/b22-10+
InChIKeyZRIZOSIORSCJOK-LSHDLFTRSA-N
MW431.27 g/mol
LogP4.34
Rot. Bonds3

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

(1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea (PubChem CID 135635200) has the molecular formula C19H16BrFN4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is (1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name(1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea
PubChem CID135635200
Molecular FormulaC19H16BrFN4O2
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Name(1E)-1-[[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=N/C(=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)/b22-10+
InChIKeyZRIZOSIORSCJOK-LSHDLFTRSA-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 (1E)-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

Related Compounds

6-[5-bromo-2-[[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]amino]phenyl]-3-methylsulfanyl-2H-1,2,4-triazin-5-one
CID 135433331
2-(2,4-dibromophenyl)-4-[(4-fluorophenyl)methyliminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1274257
(4E)-4-{[(2-bromophenyl)amino]methylidene}-5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1104340
2-(2,4-Dibromophenyl)-4-{1-[(4-fluorobenzyl)amino]ethylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135543540
4-[(4-bromoanilino)methylene]-5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1089781
(4Z)-2-(4-bromo-2-methylphenyl)-4-[(2,4-difluoroanilino)methylidene]-5-methylpyrazol-3-one
CID 979376
(4Z)-4-[(3-bromoanilino)methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
CID 1222400
1-(4-Bromo-2-methylphenyl)-5-{[(4-fluorophenyl)amino]methylene}-1,3-dihydropyr imidine-2,4,6-trione
CID 3312623
5-{(E)-[(4-bromo-2-methylphenyl)imino]methyl}-3-(4-fluorophenyl)-6-hydroxypyrimidine-2,4(1H,3H)-dione
CID 3381215
N-(4-bromo-2-methylphenyl)-N'-[(2-fluorophenyl)methylideneamino]oxamide
CID 4072890
1-[[1-(4-Bromo-2-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
CID 4095710
1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea
CID 4460727

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
The IUPAC name of (1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea (CID 135635200) is (1E)-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 (1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
The canonical SMILES for (1E)-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=N/C(=O)Nc2ccc(F)cc2)c1=O.
What is the InChIKey of (1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
The InChIKey is ZRIZOSIORSCJOK-LSHDLFTRSA-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)/b22-10+.
What are the key properties of (1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea?
(1E)-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 (1E)-1-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 135635200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).