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

C19H20BrFN4OS — CID 47066918

IUPAC3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1cc(Br)cs1
InChIInChI=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)
InChIKeyOHSOJKBAAONVDO-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.81
Rot. Bonds7

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 Name3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
PubChem CID47066918
Molecular FormulaC19H20BrFN4OS
Molecular Weight451.37 g/mol
Exact Mass450.05
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1cc(Br)cs1
InChIInChI=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)
InChIKeyOHSOJKBAAONVDO-UHFFFAOYSA-N
XLogP4.81
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).