3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea

C19H20BrFN4OS — CID 47066918

About 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea

3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea (PubChem CID 47066918) has the molecular formula C19H20BrFN4OS and a molecular weight of 451.37 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
• PubChem CID: 47066918
• Molecular Formula: C19H20BrFN4OS
• Molecular Weight: 451.37 g/mol
• Exact Mass: 450.05
• IUPAC Name: 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
• SMILES: CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1cc(Br)cs1
• InChI: InChI=1S/C19H20BrFN4OS/c1-25(19(26)22-11-17-9-14(20)12-27-17)7-3-6-16-10-18(24-23-16)13-4-2-5-15(21)8-13/h2,4-5,8-10,12H,3,6-7,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: OHSOJKBAAONVDO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.37
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?

The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea (CID 47066918) is 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea.

What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?

The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea is CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1cc(Br)cs1.

What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?

The InChIKey is OHSOJKBAAONVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4OS/c1-25(19(26)22-11-17-9-14(20)12-27-17)7-3-6-16-10-18(24-23-16)13-4-2-5-15(21)8-13/h2,4-5,8-10,12H,3,6-7,11H2,1H3,(H,22,26)(H,23,24).

What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?

3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea has a molecular weight of 451.37 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea is sourced from PubChem (CID 47066918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).