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

C22H22Br2N4O2 — CID 137069991

IUPAC1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
SMILESCc1cc(Br)c(NC(=O)N=Cc2c(C)[nH]n(-c3ccc(Br)c(C)c3C)c2=O)cc1C
InChIInChI=1S/C22H22Br2N4O2/c1-11-8-18(24)19(9-12(11)2)26-22(30)25-10-16-15(5)27-28(21(16)29)20-7-6-17(23)13(3)14(20)4/h6-10,27H,1-5H3,(H,26,30)
InChIKeyYHMSMHGCVSRCBE-UHFFFAOYSA-N
MW534.25 g/mol
LogP5.88
Rot. Bonds3

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

1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea (PubChem CID 137069991) has the molecular formula C22H22Br2N4O2 and a molecular weight of 534.25 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
PubChem CID137069991
Molecular FormulaC22H22Br2N4O2
Molecular Weight534.25 g/mol
Exact Mass532.01
IUPAC Name1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
SMILESCc1cc(Br)c(NC(=O)N=Cc2c(C)[nH]n(-c3ccc(Br)c(C)c3C)c2=O)cc1C
InChIInChI=1S/C22H22Br2N4O2/c1-11-8-18(24)19(9-12(11)2)26-22(30)25-10-16-15(5)27-28(21(16)29)20-7-6-17(23)13(3)14(20)4/h6-10,27H,1-5H3,(H,26,30)
InChIKeyYHMSMHGCVSRCBE-UHFFFAOYSA-N
XLogP5.88
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
The IUPAC name of 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) is 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea.
What is the SMILES notation for 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
The canonical SMILES for 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea is Cc1cc(Br)c(NC(=O)N=Cc2c(C)[nH]n(-c3ccc(Br)c(C)c3C)c2=O)cc1C.
What is the InChIKey of 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
The InChIKey is YHMSMHGCVSRCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N4O2/c1-11-8-18(24)19(9-12(11)2)26-22(30)25-10-16-15(5)27-28(21(16)29)20-7-6-17(23)13(3)14(20)4/h6-10,27H,1-5H3,(H,26,30).
What are the key properties of 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea?
1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea has a molecular weight of 534.25 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea is sourced from PubChem (CID 137069991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).