1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea

C22H23FN6O2 — CID 74924600

About 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea

1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea (PubChem CID 74924600) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
• PubChem CID: 74924600
• Molecular Formula: C22H23FN6O2
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.19
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
• SMILES: CC1CC(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)NCc2ccc(F)cc2)N1
• InChI: InChI=1S/C22H23FN6O2/c1-14-11-20(30)27-21(25-14)29-19(12-18(28-29)16-5-3-2-4-6-16)26-22(31)24-13-15-7-9-17(23)10-8-15/h2-10,12,14,21,25H,11,13H2,1H3,(H,27,30)(H2,24,26,31)
• InChIKey: OJKYCPGRLRRLCZ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea (CID 74924600) is 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is CC1CC(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)NCc2ccc(F)cc2)N1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?

The InChIKey is OJKYCPGRLRRLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-14-11-20(30)27-21(25-14)29-19(12-18(28-29)16-5-3-2-4-6-16)26-22(31)24-13-15-7-9-17(23)10-8-15/h2-10,12,14,21,25H,11,13H2,1H3,(H,27,30)(H2,24,26,31).

What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?

1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea has a molecular weight of 422.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74924600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).