1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea

C19H17BrN4O3 — CID 136827998

IUPAC1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N=Cc2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C19H17BrN4O3/c1-12-17(18(25)24(23-12)15-7-3-13(20)4-8-15)11-21-19(26)22-14-5-9-16(27-2)10-6-14/h3-11,23H,1-2H3,(H,22,26)
InChIKeyKILVQCGNABZRGE-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.90
Rot. Bonds4

About 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea

1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea (PubChem CID 136827998) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea
PubChem CID136827998
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N=Cc2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C19H17BrN4O3/c1-12-17(18(25)24(23-12)15-7-3-13(20)4-8-15)11-21-19(26)22-14-5-9-16(27-2)10-6-14/h3-11,23H,1-2H3,(H,22,26)
InChIKeyKILVQCGNABZRGE-UHFFFAOYSA-N
XLogP3.90
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 135643830
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
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
1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-naphthalen-1-ylurea
CID 137074452
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
N-(4-bromophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745504
1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea
CID 136689254
1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea
CID 137073798
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea (CID 136827998) is 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N=Cc2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea?
The InChIKey is KILVQCGNABZRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-12-17(18(25)24(23-12)15-7-3-13(20)4-8-15)11-21-19(26)22-14-5-9-16(27-2)10-6-14/h3-11,23H,1-2H3,(H,22,26).
What are the key properties of 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea?
1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea has a molecular weight of 429.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 136827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).