3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide

C23H27BrClF3N6O — CID 19323955

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (PubChem CID 19323955) has the molecular formula C23H27BrClF3N6O and a molecular weight of 575.86 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
• PubChem CID: 19323955
• Molecular Formula: C23H27BrClF3N6O
• Molecular Weight: 575.86 g/mol
• Exact Mass: 574.11
• IUPAC Name: 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
• InChI: InChI=1S/C23H27BrClF3N6O/c24-20-30-12-34(32-20)22-9-13-6-14(10-22)8-21(7-13,11-22)19(35)29-4-1-5-33-17(15-2-3-15)16(25)18(31-33)23(26,27)28/h12-15H,1-11H2,(H,29,35)
• InChIKey: CGZBKVPGAOGOMD-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.86
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (CID 19323955) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide.

What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.

What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

The InChIKey is CGZBKVPGAOGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClF3N6O/c24-20-30-12-34(32-20)22-9-13-6-14(10-22)8-21(7-13,11-22)19(35)29-4-1-5-33-17(15-2-3-15)16(25)18(31-33)23(26,27)28/h12-15H,1-11H2,(H,29,35).

What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide has a molecular weight of 575.86 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 19323955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).