[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C21H21F6N5O2 — CID 1235899

About [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1235899) has the molecular formula C21H21F6N5O2 and a molecular weight of 489.42 g/mol. Its IUPAC name is [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
• PubChem CID: 1235899
• Molecular Formula: C21H21F6N5O2
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.16
• IUPAC Name: [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
• SMILES: CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)[C@](O)(C(F)(F)F)C1
• InChI: InChI=1S/C21H21F6N5O2/c1-10-4-5-13(6-11(10)2)14-7-16(20(22,23)24)31-17(28-14)8-15(30-31)18(33)32-19(34,21(25,26)27)9-12(3)29-32/h4-6,8,14,16,28,34H,7,9H2,1-3H3/t14-,16-,19+/m0/s1
• InChIKey: DZPFFNRILRVXFC-URLQWDBASA-N
• XLogP: 4.63
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

The IUPAC name of [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1235899) is [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

What is the SMILES notation for [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

The canonical SMILES for [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)[C@](O)(C(F)(F)F)C1.

What is the InChIKey of [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

The InChIKey is DZPFFNRILRVXFC-URLQWDBASA-N. The full InChI is InChI=1S/C21H21F6N5O2/c1-10-4-5-13(6-11(10)2)14-7-16(20(22,23)24)31-17(28-14)8-15(30-31)18(33)32-19(34,21(25,26)27)9-12(3)29-32/h4-6,8,14,16,28,34H,7,9H2,1-3H3/t14-,16-,19+/m0/s1.

What are the key properties of [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 489.42 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1235899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).