(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid

C25H22F3N3O2 — CID 66963483

About (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid

(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid (PubChem CID 66963483) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
• PubChem CID: 66963483
• Molecular Formula: C25H22F3N3O2
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.17
• IUPAC Name: (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
• SMILES: CCC(c1ccccc1)[C@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
• InChI: InChI=1S/C25H22F3N3O2/c1-3-20(17-7-5-4-6-8-17)24(2,23(32)33)21-13-14-29-22-19(15-30-31(21)22)16-9-11-18(12-10-16)25(26,27)28/h4-15,20H,3H2,1-2H3,(H,32,33)/t20?,24-/m0/s1
• InChIKey: HPOWHWOXOJYNJX-JWIMYKKASA-N
• XLogP: 5.95
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?

The IUPAC name of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid (CID 66963483) is (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?

The canonical SMILES for (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid is CCC(c1ccccc1)[C@](C)(C(=O)O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.

What is the InChIKey of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?

The InChIKey is HPOWHWOXOJYNJX-JWIMYKKASA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-3-20(17-7-5-4-6-8-17)24(2,23(32)33)21-13-14-29-22-19(15-30-31(21)22)16-9-11-18(12-10-16)25(26,27)28/h4-15,20H,3H2,1-2H3,(H,32,33)/t20?,24-/m0/s1.

What are the key properties of (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid?

(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid has a molecular weight of 453.46 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid is sourced from PubChem (CID 66963483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).