1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C20H20F3N5O2 — CID 144516125

About 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 144516125) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
• PubChem CID: 144516125
• Molecular Formula: C20H20F3N5O2
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.16
• IUPAC Name: 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
• SMILES: Cc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2C)c1
• InChI: InChI=1S/C20H20F3N5O2/c1-12-4-3-5-15(8-12)28-16(9-18(27-28)20(21,22)23)10-24-19(30)26-17-7-6-14(11-29)25-13(17)2/h3-9,29H,10-11H2,1-2H3,(H2,24,26,30)
• InChIKey: CDQKMPDINIFDEG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?

The IUPAC name of 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 144516125) is 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

What is the SMILES notation for 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?

The canonical SMILES for 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is Cc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2C)c1.

What is the InChIKey of 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?

The InChIKey is CDQKMPDINIFDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-12-4-3-5-15(8-12)28-16(9-18(27-28)20(21,22)23)10-24-19(30)26-17-7-6-14(11-29)25-13(17)2/h3-9,29H,10-11H2,1-2H3,(H2,24,26,30).

What are the key properties of 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?

1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 419.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 144516125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).