1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

C29H27F3N6O3 — CID 74766919

About 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 74766919) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
• PubChem CID: 74766919
• Molecular Formula: C29H27F3N6O3
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.21
• IUPAC Name: 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
• SMILES: Cc1c(OCC(C)(C)O)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12
• InChI: InChI=1S/C29H27F3N6O3/c1-18-23(38(20-13-8-5-9-14-20)36-26(18)41-17-28(2,3)40)34-27(39)35-25-22(19-11-6-4-7-12-19)33-24-21(29(30,31)32)15-10-16-37(24)25/h4-16,40H,17H2,1-3H3,(H2,34,35,39)
• InChIKey: WBKNYYRXGYWMKT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 105.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?

The IUPAC name of 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 74766919) is 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

What is the SMILES notation for 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?

The canonical SMILES for 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is Cc1c(OCC(C)(C)O)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12.

What is the InChIKey of 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?

The InChIKey is WBKNYYRXGYWMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-18-23(38(20-13-8-5-9-14-20)36-26(18)41-17-28(2,3)40)34-27(39)35-25-22(19-11-6-4-7-12-19)33-24-21(29(30,31)32)15-10-16-37(24)25/h4-16,40H,17H2,1-3H3,(H2,34,35,39).

What are the key properties of 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?

1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 564.57 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 74766919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).