1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea

C21H23FN4O — CID 86902338

About 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea (PubChem CID 86902338) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
• PubChem CID: 86902338
• Molecular Formula: C21H23FN4O
• Molecular Weight: 366.44 g/mol
• Exact Mass: 366.19
• IUPAC Name: 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
• SMILES: Cc1cc(C)n(Cc2cccc(NC(=O)NCc3ccc(F)c(C)c3)c2)n1
• InChI: InChI=1S/C21H23FN4O/c1-14-9-17(7-8-20(14)22)12-23-21(27)24-19-6-4-5-18(11-19)13-26-16(3)10-15(2)25-26/h4-11H,12-13H2,1-3H3,(H2,23,24,27)
• InChIKey: HVQKBXZYFRFUKK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?

The IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea (CID 86902338) is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea.

What is the SMILES notation for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?

The canonical SMILES for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea is Cc1cc(C)n(Cc2cccc(NC(=O)NCc3ccc(F)c(C)c3)c2)n1.

What is the InChIKey of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?

The InChIKey is HVQKBXZYFRFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14-9-17(7-8-20(14)22)12-23-21(27)24-19-6-4-5-18(11-19)13-26-16(3)10-15(2)25-26/h4-11H,12-13H2,1-3H3,(H2,23,24,27).

What are the key properties of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea has a molecular weight of 366.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea is sourced from PubChem (CID 86902338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).