[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C18H21ClF3N5O2 — CID 51698858

About [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 51698858) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
• PubChem CID: 51698858
• Molecular Formula: C18H21ClF3N5O2
• Molecular Weight: 431.85 g/mol
• Exact Mass: 431.13
• IUPAC Name: [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
• SMILES: CC1=NN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)[C@@](O)(C(F)(F)F)C1
• InChI: InChI=1S/C18H21ClF3N5O2/c1-10-3-17(29,18(20,21)22)27(24-10)13(28)15-4-11-2-12(5-15)7-16(6-11,8-15)26-9-23-14(19)25-26/h9,11-12,29H,2-8H2,1H3/t11-,12+,15?,16?,17-/m0/s1
• InChIKey: SUUHRRZMSHTKNR-JLVIPLPESA-N
• XLogP: 3.09
• TPSA: 83.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.85
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

The IUPAC name of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 51698858) is [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

What is the SMILES notation for [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

The canonical SMILES for [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)[C@@](O)(C(F)(F)F)C1.

What is the InChIKey of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

The InChIKey is SUUHRRZMSHTKNR-JLVIPLPESA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-10-3-17(29,18(20,21)22)27(24-10)13(28)15-4-11-2-12(5-15)7-16(6-11,8-15)26-9-23-14(19)25-26/h9,11-12,29H,2-8H2,1H3/t11-,12+,15?,16?,17-/m0/s1.

What are the key properties of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?

[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 431.85 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 51698858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).