N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C23H23F3N6OS — CID 55511713

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 55511713) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
• PubChem CID: 55511713
• Molecular Formula: C23H23F3N6OS
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.16
• IUPAC Name: N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cnn1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C23H23F3N6OS/c1-12-17(11-28-32(12)18-3-2-16(10-27-18)23(24,25)26)19(33)29-21-31-30-20(34-21)22-7-13-4-14(8-22)6-15(5-13)9-22/h2-3,10-11,13-15H,4-9H2,1H3,(H,29,31,33)
• InChIKey: DOYGRSKVIICIEF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?

The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 55511713) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cnn1-c1ccc(C(F)(F)F)cn1.

What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?

The InChIKey is DOYGRSKVIICIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c1-12-17(11-28-32(12)18-3-2-16(10-27-18)23(24,25)26)19(33)29-21-31-30-20(34-21)22-7-13-4-14(8-22)6-15(5-13)9-22/h2-3,10-11,13-15H,4-9H2,1H3,(H,29,31,33).

What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55511713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).