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

C19H15F3N6O2 — CID 71238610

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

1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (PubChem CID 71238610) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
• PubChem CID: 71238610
• Molecular Formula: C19H15F3N6O2
• Molecular Weight: 416.36 g/mol
• Exact Mass: 416.12
• IUPAC Name: 1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
• SMILES: N#Cc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2)c1
• InChI: InChI=1S/C19H15F3N6O2/c20-19(21,22)17-7-16(28(27-17)15-3-1-2-12(6-15)8-23)10-25-18(30)26-13-4-5-14(11-29)24-9-13/h1-7,9,29H,10-11H2,(H2,25,26,30)
• InChIKey: DYUJDTHGZQOUIV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 115.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.36
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (CID 71238610) is 1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is N#Cc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2)c1.

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

The InChIKey is DYUJDTHGZQOUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c20-19(21,22)17-7-16(28(27-17)15-3-1-2-12(6-15)8-23)10-25-18(30)26-13-4-5-14(11-29)24-9-13/h1-7,9,29H,10-11H2,(H2,25,26,30).

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

1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea has a molecular weight of 416.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is sourced from PubChem (CID 71238610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).