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

C23H27Cl2F3N6O — CID 19323974

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 19323974) has the molecular formula C23H27Cl2F3N6O and a molecular weight of 531.41 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• PubChem CID: 19323974
• Molecular Formula: C23H27Cl2F3N6O
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.16
• IUPAC Name: N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
• InChI: InChI=1S/C23H27Cl2F3N6O/c24-16-17(15-2-3-15)33(31-18(16)23(26,27)28)5-1-4-29-19(35)21-7-13-6-14(8-21)10-22(9-13,11-21)34-12-30-20(25)32-34/h12-15H,1-11H2,(H,29,35)
• InChIKey: APNQXHGAUJGNQI-UHFFFAOYSA-N
• XLogP: 5.18
• 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	531.41
LogP ≤ 5	5.18
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 N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?

The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 19323974) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

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

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

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

The InChIKey is APNQXHGAUJGNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F3N6O/c24-16-17(15-2-3-15)33(31-18(16)23(26,27)28)5-1-4-29-19(35)21-7-13-6-14(8-21)10-22(9-13,11-21)34-12-30-20(25)32-34/h12-15H,1-11H2,(H,29,35).

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 531.41 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19323974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).