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

C20H24ClF3N6O2S — CID 136737256

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

1-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea (PubChem CID 136737256) has the molecular formula C20H24ClF3N6O2S and a molecular weight of 504.97 g/mol. Its IUPAC name is 1-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea
• PubChem CID: 136737256
• Molecular Formula: C20H24ClF3N6O2S
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.13
• IUPAC Name: 1-[[(5R,7S)-5-(4-chlorophenyl)-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@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C20H24ClF3N6O2S/c1-2-32-9-3-8-25-19(33)28-27-18(31)15-11-17-26-14(12-4-6-13(21)7-5-12)10-16(20(22,23)24)30(17)29-15/h4-7,11,14,16,26H,2-3,8-10H2,1H3,(H,27,31)(H2,25,28,33)/t14-,16+/m1/s1
• InChIKey: DXDSDUIHAWVREV-ZBFHGGJFSA-N
• XLogP: 3.73
• TPSA: 92.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	3.73
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-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea?

The IUPAC name of 1-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea (CID 136737256) is 1-[[(5R,7S)-5-(4-chlorophenyl)-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-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea?

The canonical SMILES for 1-[[(5R,7S)-5-(4-chlorophenyl)-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@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2.

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

The InChIKey is DXDSDUIHAWVREV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H24ClF3N6O2S/c1-2-32-9-3-8-25-19(33)28-27-18(31)15-11-17-26-14(12-4-6-13(21)7-5-12)10-16(20(22,23)24)30(17)29-15/h4-7,11,14,16,26H,2-3,8-10H2,1H3,(H,27,31)(H2,25,28,33)/t14-,16+/m1/s1.

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

1-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea has a molecular weight of 504.97 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 136737256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).