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

C20H20F3N5O3 — CID 71238690

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

1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 71238690) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
• PubChem CID: 71238690
• Molecular Formula: C20H20F3N5O3
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.15
• IUPAC Name: 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
• SMILES: COCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2)c1
• InChI: InChI=1S/C20H20F3N5O3/c1-31-12-13-3-2-4-16(7-13)28-17(8-18(27-28)20(21,22)23)10-25-19(30)26-14-5-6-15(11-29)24-9-14/h2-9,29H,10-12H2,1H3,(H2,25,26,30)
• InChIKey: OSCAYGSMABZZPQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 71238690) is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

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

The canonical SMILES for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is COCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2)c1.

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

The InChIKey is OSCAYGSMABZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-31-12-13-3-2-4-16(7-13)28-17(8-18(27-28)20(21,22)23)10-25-19(30)26-14-5-6-15(11-29)24-9-14/h2-9,29H,10-12H2,1H3,(H2,25,26,30).

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

1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 435.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 71238690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).