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

C22H29F3N6O2S — CID 135568045

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

1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea (PubChem CID 135568045) has the molecular formula C22H29F3N6O2S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

• Compound Name: 1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea
• PubChem CID: 135568045
• Molecular Formula: C22H29F3N6O2S
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.20
• IUPAC Name: 1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea
• SMILES: CCOCCCNC(=S)NNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(C)c(C)c1)N2
• InChI: InChI=1S/C22H29F3N6O2S/c1-4-33-9-5-8-26-21(34)29-28-20(32)17-12-19-27-16(15-7-6-13(2)14(3)10-15)11-18(22(23,24)25)31(19)30-17/h6-7,10,12,16,18,27H,4-5,8-9,11H2,1-3H3,(H,28,32)(H2,26,29,34)
• InChIKey: SMMLMUQSGJILLV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 92.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea?

The IUPAC name of 1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea (CID 135568045) is 1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea.

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

The canonical SMILES for 1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(C)c(C)c1)N2.

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

The InChIKey is SMMLMUQSGJILLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O2S/c1-4-33-9-5-8-26-21(34)29-28-20(32)17-12-19-27-16(15-7-6-13(2)14(3)10-15)11-18(22(23,24)25)31(19)30-17/h6-7,10,12,16,18,27H,4-5,8-9,11H2,1-3H3,(H,28,32)(H2,26,29,34).

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

1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea has a molecular weight of 498.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 135568045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).