1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C21H25F3N6O3S — CID 135895610

About 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 135895610) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
• PubChem CID: 135895610
• Molecular Formula: C21H25F3N6O3S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.17
• IUPAC Name: 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
• SMILES: COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NC[C@@H]4CCCO4)c3N2)cc1
• InChI: InChI=1S/C21H25F3N6O3S/c1-32-13-6-4-12(5-7-13)16-9-17(21(22,23)24)30-18(27-16)15(11-26-30)19(31)28-29-20(34)25-10-14-3-2-8-33-14/h4-7,11,14,16-17,27H,2-3,8-10H2,1H3,(H,28,31)(H2,25,29,34)/t14-,16+,17-/m0/s1
• InChIKey: DJKSIFPGPJSHJP-UAGQMJEPSA-N
• XLogP: 2.84
• TPSA: 101.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?

The IUPAC name of 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 135895610) is 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

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

The canonical SMILES for 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NC[C@@H]4CCCO4)c3N2)cc1.

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

The InChIKey is DJKSIFPGPJSHJP-UAGQMJEPSA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-32-13-6-4-12(5-7-13)16-9-17(21(22,23)24)30-18(27-16)15(11-26-30)19(31)28-29-20(34)25-10-14-3-2-8-33-14/h4-7,11,14,16-17,27H,2-3,8-10H2,1H3,(H,28,31)(H2,25,29,34)/t14-,16+,17-/m0/s1.

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

1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 498.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 135895610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).