N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide

C24H31F2N7OS — CID 156523916

About N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide

N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide (PubChem CID 156523916) has the molecular formula C24H31F2N7OS and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide
• PubChem CID: 156523916
• Molecular Formula: C24H31F2N7OS
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide
• SMILES: CC(C)C1CCC(n2cc(NC(=S)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C24H31F2N7OS/c1-15(2)16-3-5-17(6-4-16)33-14-19(21(30-33)22(25)26)28-24(35)18-13-27-32-8-7-20(29-23(18)32)31-9-11-34-12-10-31/h7-8,13-17,22H,3-6,9-12H2,1-2H3,(H,28,35)
• InChIKey: GIMDJITXVRQVTA-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 72.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide?

The IUPAC name of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide (CID 156523916) is N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide is CC(C)C1CCC(n2cc(NC(=S)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide?

The InChIKey is GIMDJITXVRQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7OS/c1-15(2)16-3-5-17(6-4-16)33-14-19(21(30-33)22(25)26)28-24(35)18-13-27-32-8-7-20(29-23(18)32)31-9-11-34-12-10-31/h7-8,13-17,22H,3-6,9-12H2,1-2H3,(H,28,35).

What are the key properties of N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide?

N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide has a molecular weight of 503.62 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbothioamide is sourced from PubChem (CID 156523916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).