2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one

C25H34F3N3O2 — CID 176942644

About 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one

2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one (PubChem CID 176942644) has the molecular formula C25H34F3N3O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one.

Molecular Properties

• Compound Name: 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one
• PubChem CID: 176942644
• Molecular Formula: C25H34F3N3O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.26
• IUPAC Name: 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one
• SMILES: C=CC(=O)C(C)CC.CCCc1nn(-c2ccc(C(F)(F)F)cc2O)c2c1C(CC)NCC2
• InChI: InChI=1S/C18H22F3N3O.C7H12O/c1-3-5-13-17-12(4-2)22-9-8-15(17)24(23-13)14-7-6-11(10-16(14)25)18(19,20)21;1-4-6(3)7(8)5-2/h6-7,10,12,22,25H,3-5,8-9H2,1-2H3;5-6H,2,4H2,1,3H3
• InChIKey: NPXNLHTUAYDNDT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one?

The IUPAC name of 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one (CID 176942644) is 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one.

What is the SMILES notation for 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one?

The canonical SMILES for 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one is C=CC(=O)C(C)CC.CCCc1nn(-c2ccc(C(F)(F)F)cc2O)c2c1C(CC)NCC2.

What is the InChIKey of 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one?

The InChIKey is NPXNLHTUAYDNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O.C7H12O/c1-3-5-13-17-12(4-2)22-9-8-15(17)24(23-13)14-7-6-11(10-16(14)25)18(19,20)21;1-4-6(3)7(8)5-2/h6-7,10,12,22,25H,3-5,8-9H2,1-2H3;5-6H,2,4H2,1,3H3.

What are the key properties of 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one?

2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one has a molecular weight of 465.56 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethyl-3-propyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-5-(trifluoromethyl)phenol;4-methylhex-1-en-3-one is sourced from PubChem (CID 176942644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).