3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide

C29H29FN6O — CID 19473788

About 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19473788) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 19473788
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccccc2F)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C29H29FN6O/c30-25-9-5-4-6-22(25)16-35-18-31-28(34-35)32-27(37)24-17-36(23-7-2-1-3-8-23)33-26(24)29-13-19-10-20(14-29)12-21(11-19)15-29/h1-9,17-21H,10-16H2,(H,32,34,37)
• InChIKey: UWZGYIFLOFVWAL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide (CID 19473788) is 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide is O=C(Nc1ncn(Cc2ccccc2F)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is UWZGYIFLOFVWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c30-25-9-5-4-6-22(25)16-35-18-31-28(34-35)32-27(37)24-17-36(23-7-2-1-3-8-23)33-26(24)29-13-19-10-20(14-29)12-21(11-19)15-29/h1-9,17-21H,10-16H2,(H,32,34,37).

What are the key properties of 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide?

3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).