1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea

C25H27F3N6OS — CID 136737186

About 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea

1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (PubChem CID 136737186) has the molecular formula C25H27F3N6OS and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
• PubChem CID: 136737186
• Molecular Formula: C25H27F3N6OS
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
• SMILES: CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NCc4ccccc4)cc3N2)cc1
• InChI: InChI=1S/C25H27F3N6OS/c1-15(2)17-8-10-18(11-9-17)19-12-21(25(26,27)28)34-22(30-19)13-20(33-34)23(35)31-32-24(36)29-14-16-6-4-3-5-7-16/h3-11,13,15,19,21,30H,12,14H2,1-2H3,(H,31,35)(H2,29,32,36)/t19-,21-/m0/s1
• InChIKey: YPKWGXKTSGRWQK-FPOVZHCZSA-N
• XLogP: 4.98
• TPSA: 83.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

The IUPAC name of 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (CID 136737186) is 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.

What is the SMILES notation for 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

The canonical SMILES for 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NCc4ccccc4)cc3N2)cc1.

What is the InChIKey of 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

The InChIKey is YPKWGXKTSGRWQK-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H27F3N6OS/c1-15(2)17-8-10-18(11-9-17)19-12-21(25(26,27)28)34-22(30-19)13-20(33-34)23(35)31-32-24(36)29-14-16-6-4-3-5-7-16/h3-11,13,15,19,21,30H,12,14H2,1-2H3,(H,31,35)(H2,29,32,36)/t19-,21-/m0/s1.

What are the key properties of 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea has a molecular weight of 516.59 g/mol, XLogP of 4.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 136737186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).