3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea

C29H25BrN4OS — CID 46260891

IUPAC3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea
SMILESCc1ccc(CN(Cc2cn(-c3ccccc3)nc2-c2cccs2)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C29H25BrN4OS/c1-21-12-14-22(15-13-21)18-33(29(35)31-25-8-5-7-24(30)17-25)19-23-20-34(26-9-3-2-4-10-26)32-28(23)27-11-6-16-36-27/h2-17,20H,18-19H2,1H3,(H,31,35)
InChIKeyQHLZYHZWAJCBSK-UHFFFAOYSA-N
MW557.52 g/mol
LogP7.91
Rot. Bonds7

About 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea

3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea (PubChem CID 46260891) has the molecular formula C29H25BrN4OS and a molecular weight of 557.52 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea
PubChem CID46260891
Molecular FormulaC29H25BrN4OS
Molecular Weight557.52 g/mol
Exact Mass556.09
IUPAC Name3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea
SMILESCc1ccc(CN(Cc2cn(-c3ccccc3)nc2-c2cccs2)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C29H25BrN4OS/c1-21-12-14-22(15-13-21)18-33(29(35)31-25-8-5-7-24(30)17-25)19-23-20-34(26-9-3-2-4-10-26)32-28(23)27-11-6-16-36-27/h2-17,20H,18-19H2,1H3,(H,31,35)
InChIKeyQHLZYHZWAJCBSK-UHFFFAOYSA-N
XLogP7.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea (CID 46260891) is 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea is Cc1ccc(CN(Cc2cn(-c3ccccc3)nc2-c2cccs2)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea?
The InChIKey is QHLZYHZWAJCBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4OS/c1-21-12-14-22(15-13-21)18-33(29(35)31-25-8-5-7-24(30)17-25)19-23-20-34(26-9-3-2-4-10-26)32-28(23)27-11-6-16-36-27/h2-17,20H,18-19H2,1H3,(H,31,35).
What are the key properties of 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea?
3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea has a molecular weight of 557.52 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 46260891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).