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

C24H25F3N6OS — CID 136737226

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

1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea (PubChem CID 136737226) has the molecular formula C24H25F3N6OS and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea
• PubChem CID: 136737226
• Molecular Formula: C24H25F3N6OS
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.18
• IUPAC Name: 1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea
• SMILES: Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4ccccc4C)cc3N2)cc1C
• InChI: InChI=1S/C24H25F3N6OS/c1-13-8-9-16(10-15(13)3)18-11-20(24(25,26)27)33-21(28-18)12-19(32-33)22(34)30-31-23(35)29-17-7-5-4-6-14(17)2/h4-10,12,18,20,28H,11H2,1-3H3,(H,30,34)(H2,29,31,35)/t18-,20-/m1/s1
• InChIKey: UVHPJNLZSIUJRN-UYAOXDASSA-N
• XLogP: 5.10
• TPSA: 83.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'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-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea?

The IUPAC name of 1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea (CID 136737226) is 1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea.

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

The canonical SMILES for 1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea is Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)Nc4ccccc4C)cc3N2)cc1C.

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

The InChIKey is UVHPJNLZSIUJRN-UYAOXDASSA-N. The full InChI is InChI=1S/C24H25F3N6OS/c1-13-8-9-16(10-15(13)3)18-11-20(24(25,26)27)33-21(28-18)12-19(32-33)22(34)30-31-23(35)29-17-7-5-4-6-14(17)2/h4-10,12,18,20,28H,11H2,1-3H3,(H,30,34)(H2,29,31,35)/t18-,20-/m1/s1.

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

1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea has a molecular weight of 502.57 g/mol, XLogP of 5.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R,7R)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 136737226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).