1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol

C24H22F3N5O2 — CID 118208764

About 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol

1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol (PubChem CID 118208764) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
• PubChem CID: 118208764
• Molecular Formula: C24H22F3N5O2
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.17
• IUPAC Name: 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(O)COc3ccccc3)c2)c1
• InChI: InChI=1S/C24H22F3N5O2/c1-16-9-17(11-19(10-16)30-23-28-8-7-22(31-23)24(25,26)27)18-12-29-32(13-18)14-20(33)15-34-21-5-3-2-4-6-21/h2-13,20,33H,14-15H2,1H3,(H,28,30,31)
• InChIKey: XHUBXQVAPMNZHV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol?

The IUPAC name of 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol (CID 118208764) is 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol.

What is the SMILES notation for 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol?

The canonical SMILES for 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(O)COc3ccccc3)c2)c1.

What is the InChIKey of 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol?

The InChIKey is XHUBXQVAPMNZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-16-9-17(11-19(10-16)30-23-28-8-7-22(31-23)24(25,26)27)18-12-29-32(13-18)14-20(33)15-34-21-5-3-2-4-6-21/h2-13,20,33H,14-15H2,1H3,(H,28,30,31).

What are the key properties of 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol?

1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 469.47 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 118208764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).