1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea

C23H17BrF2N4O — CID 10128053

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-4-17(25)5-3-14)11-20(12-16)29-23(31)28-19-8-6-18(26)7-9-19/h2-13H,1H3,(H2,28,29,31)
InChIKeyUWMHTVBOBQHPDO-UHFFFAOYSA-N
MW483.32 g/mol
LogP6.44
Rot. Bonds4

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 10128053) has the molecular formula C23H17BrF2N4O and a molecular weight of 483.32 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID10128053
Molecular FormulaC23H17BrF2N4O
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H17BrF2N4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-4-17(25)5-3-14)11-20(12-16)29-23(31)28-19-8-6-18(26)7-9-19/h2-13H,1H3,(H2,28,29,31)
InChIKeyUWMHTVBOBQHPDO-UHFFFAOYSA-N
XLogP6.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.32
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethylphenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812810
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-chlorophenyl)urea
CID 9822580
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 9954688
1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10838397
1-[3-(4-Bromo-1-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
CID 9822581
1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10551663
N-(3-ethylphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483861
N-(4-fluoro-3-methylphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484031
3-(4-fluorophenyl)-N-(3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484307
1-(2,4-Difluorophenyl)-3-(1,3-diphenylpyrazol-4-yl)urea
CID 2811284
1-[3-(1-Methylpyrazol-3-yl)phenyl]-3-phenylurea
CID 2819938
3-(4-fluorophenyl)-N-(3-propylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 172457289

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea (CID 10128053) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is UWMHTVBOBQHPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2N4O/c1-30-22(21(24)13-27-30)16-10-15(14-2-4-17(25)5-3-14)11-20(12-16)29-23(31)28-19-8-6-18(26)7-9-19/h2-13H,1H3,(H2,28,29,31).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 483.32 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-fluorophenyl)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 10128053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).