3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea

C27H26BrFN4O2 — CID 22510712

IUPAC3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea
SMILESCCc1ccc(CN(Cc2cn[nH]c2-c2ccc(OC)cc2)C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C27H26BrFN4O2/c1-3-18-4-6-19(7-5-18)16-33(27(34)31-25-13-10-22(28)14-24(25)29)17-21-15-30-32-26(21)20-8-11-23(35-2)12-9-20/h4-15H,3,16-17H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyZKWJEZSIWOCNLM-UHFFFAOYSA-N
MW537.43 g/mol
LogP6.78
Rot. Bonds8

About 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea

3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea (PubChem CID 22510712) has the molecular formula C27H26BrFN4O2 and a molecular weight of 537.43 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea
PubChem CID22510712
Molecular FormulaC27H26BrFN4O2
Molecular Weight537.43 g/mol
Exact Mass536.12
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea
SMILESCCc1ccc(CN(Cc2cn[nH]c2-c2ccc(OC)cc2)C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C27H26BrFN4O2/c1-3-18-4-6-19(7-5-18)16-33(27(34)31-25-13-10-22(28)14-24(25)29)17-21-15-30-32-26(21)20-8-11-23(35-2)12-9-20/h4-15H,3,16-17H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyZKWJEZSIWOCNLM-UHFFFAOYSA-N
XLogP6.78
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 6624841
methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate
CID 46271118
ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate
CID 46271119
N-(4-bromo-2-fluorophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807316
3-(2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467501
ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
CID 4989631
1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 23532584
N-(4-bromo-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 3287223
1-ethyl-4-methoxybenzene;(5-phenyl-1H-pyrazol-4-yl)methanamine
CID 143794069
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
1-[2-(dimethylamino)ethyl]-1-ethyl-3-(2-fluoro-4-methoxyphenyl)urea
CID 118773614

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea (CID 22510712) is 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea is CCc1ccc(CN(Cc2cn[nH]c2-c2ccc(OC)cc2)C(=O)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea?
The InChIKey is ZKWJEZSIWOCNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN4O2/c1-3-18-4-6-19(7-5-18)16-33(27(34)31-25-13-10-22(28)14-24(25)29)17-21-15-30-32-26(21)20-8-11-23(35-2)12-9-20/h4-15H,3,16-17H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea?
3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea has a molecular weight of 537.43 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 22510712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).