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

C22H20ClF3N6OS — CID 136737204

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

1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (PubChem CID 136737204) has the molecular formula C22H20ClF3N6OS and a molecular weight of 508.96 g/mol. Its IUPAC name is 1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
• PubChem CID: 136737204
• Molecular Formula: C22H20ClF3N6OS
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.11
• IUPAC Name: 1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
• SMILES: O=C(NNC(=S)NCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C22H20ClF3N6OS/c23-15-8-6-14(7-9-15)16-10-18(22(24,25)26)32-19(28-16)11-17(31-32)20(33)29-30-21(34)27-12-13-4-2-1-3-5-13/h1-9,11,16,18,28H,10,12H2,(H,29,33)(H2,27,30,34)/t16-,18+/m1/s1
• InChIKey: XEAJGJUIONTLBA-AEFFLSMTSA-N
• XLogP: 4.51
• TPSA: 83.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	4.51
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-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

The IUPAC name of 1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (CID 136737204) is 1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.

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

The canonical SMILES for 1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2.

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

The InChIKey is XEAJGJUIONTLBA-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H20ClF3N6OS/c23-15-8-6-14(7-9-15)16-10-18(22(24,25)26)32-19(28-16)11-17(31-32)20(33)29-30-21(34)27-12-13-4-2-1-3-5-13/h1-9,11,16,18,28H,10,12H2,(H,29,33)(H2,27,30,34)/t16-,18+/m1/s1.

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

1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea has a molecular weight of 508.96 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 136737204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).