1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea

C23H24F2N6O3S — CID 136737199

About 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea

1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 136737199) has the molecular formula C23H24F2N6O3S and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea
• PubChem CID: 136737199
• Molecular Formula: C23H24F2N6O3S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.16
• IUPAC Name: 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)F)c(OC)c1
• InChI: InChI=1S/C23H24F2N6O3S/c1-33-14-8-9-16(19(10-14)34-2)28-23(35)30-29-22(32)15-12-26-31-18(20(24)25)11-17(27-21(15)31)13-6-4-3-5-7-13/h3-10,12,17-18,20,27H,11H2,1-2H3,(H,29,32)(H2,28,30,35)/t17-,18-/m0/s1
• InChIKey: HTFOFUYZYPMACL-ROUUACIJSA-N
• XLogP: 3.89
• TPSA: 101.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.89
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-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea?

The IUPAC name of 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea (CID 136737199) is 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea.

What is the SMILES notation for 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea?

The canonical SMILES for 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)F)c(OC)c1.

What is the InChIKey of 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea?

The InChIKey is HTFOFUYZYPMACL-ROUUACIJSA-N. The full InChI is InChI=1S/C23H24F2N6O3S/c1-33-14-8-9-16(19(10-14)34-2)28-23(35)30-29-22(32)15-12-26-31-18(20(24)25)11-17(27-21(15)31)13-6-4-3-5-7-13/h3-10,12,17-18,20,27H,11H2,1-2H3,(H,29,32)(H2,28,30,35)/t17-,18-/m0/s1.

What are the key properties of 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea?

1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 502.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 136737199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).