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

C20H18ClF3N6O2S — CID 135568020

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

1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 135568020) has the molecular formula C20H18ClF3N6O2S and a molecular weight of 498.92 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea
• PubChem CID: 135568020
• Molecular Formula: C20H18ClF3N6O2S
• Molecular Weight: 498.92 g/mol
• Exact Mass: 498.09
• IUPAC Name: 1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea
• SMILES: O=C(NNC(=S)NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C20H18ClF3N6O2S/c21-12-5-3-11(4-6-12)14-8-16(20(22,23)24)30-17(26-14)9-15(29-30)18(31)27-28-19(33)25-10-13-2-1-7-32-13/h1-7,9,14,16,26H,8,10H2,(H,27,31)(H2,25,28,33)
• InChIKey: CYJIVYMUOQWIED-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 96.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.92
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea (CID 135568020) is 1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea.

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

The canonical SMILES for 1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea is O=C(NNC(=S)NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2.

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

The InChIKey is CYJIVYMUOQWIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O2S/c21-12-5-3-11(4-6-12)14-8-16(20(22,23)24)30-17(26-14)9-15(29-30)18(31)27-28-19(33)25-10-13-2-1-7-32-13/h1-7,9,14,16,26H,8,10H2,(H,27,31)(H2,25,28,33).

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

1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 498.92 g/mol, XLogP of 4.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 135568020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).