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

C19H17BrN4O2 — CID 135643830

IUPAC(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/C(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C19H17BrN4O2/c1-12-3-9-16(10-4-12)24-18(25)17(13(2)23-24)11-21-19(26)22-15-7-5-14(20)6-8-15/h3-11,23H,1-2H3,(H,22,26)/b21-11+
InChIKeyLSDGEHCJSRPNKV-SRZZPIQSSA-N
MW413.28 g/mol
LogP4.20
Rot. Bonds3

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

(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea (PubChem CID 135643830) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea.

Molecular Properties

Compound Name(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
PubChem CID135643830
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/C(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C19H17BrN4O2/c1-12-3-9-16(10-4-12)24-18(25)17(13(2)23-24)11-21-19(26)22-15-7-5-14(20)6-8-15/h3-11,23H,1-2H3,(H,22,26)/b21-11+
InChIKeyLSDGEHCJSRPNKV-SRZZPIQSSA-N
XLogP4.20
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.20
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-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 136827998
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507
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-phenylthiourea
CID 137073798
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137073488
1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-naphthalen-1-ylurea
CID 137074452
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 5235194
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
The IUPAC name of (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea (CID 135643830) is (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea.
What is the SMILES notation for (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
The canonical SMILES for (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea is Cc1ccc(-n2[nH]c(C)c(/C=N/C(=O)Nc3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
The InChIKey is LSDGEHCJSRPNKV-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-12-3-9-16(10-4-12)24-18(25)17(13(2)23-24)11-21-19(26)22-15-7-5-14(20)6-8-15/h3-11,23H,1-2H3,(H,22,26)/b21-11+.
What are the key properties of (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea has a molecular weight of 413.28 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea is sourced from PubChem (CID 135643830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).