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

C17H14ClF3N6O2 — CID 71237862

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

1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (PubChem CID 71237862) has the molecular formula C17H14ClF3N6O2 and a molecular weight of 426.79 g/mol. Its IUPAC name is 1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
• PubChem CID: 71237862
• Molecular Formula: C17H14ClF3N6O2
• Molecular Weight: 426.79 g/mol
• Exact Mass: 426.08
• IUPAC Name: 1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
• SMILES: O=C(NCc1cc(C(F)(F)F)nn1-c1cncc(Cl)c1)Nc1ccc(CO)nc1
• InChI: InChI=1S/C17H14ClF3N6O2/c18-10-3-13(7-22-5-10)27-14(4-15(26-27)17(19,20)21)8-24-16(29)25-11-1-2-12(9-28)23-6-11/h1-7,28H,8-9H2,(H2,24,25,29)
• InChIKey: JXZNNIJISAKNGZ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.79
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea (CID 71237862) is 1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cncc(Cl)c1)Nc1ccc(CO)nc1.

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

The InChIKey is JXZNNIJISAKNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O2/c18-10-3-13(7-22-5-10)27-14(4-15(26-27)17(19,20)21)8-24-16(29)25-11-1-2-12(9-28)23-6-11/h1-7,28H,8-9H2,(H2,24,25,29).

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

1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea has a molecular weight of 426.79 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea is sourced from PubChem (CID 71237862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).