2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

C23H26ClF4N5O — CID 134424305

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 134424305) has the molecular formula C23H26ClF4N5O and a molecular weight of 499.94 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• PubChem CID: 134424305
• Molecular Formula: C23H26ClF4N5O
• Molecular Weight: 499.94 g/mol
• Exact Mass: 499.18
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• SMILES: CCC=C/C(=C\C=C(/C)n1ncc2c1CCCN2C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C)CF
• InChI: InChI=1S/C23H26ClF4N5O/c1-4-5-7-17(12-25)10-9-15(2)33-18-8-6-11-31(19(18)13-29-33)20(34)14-32-16(3)21(24)22(30-32)23(26,27)28/h5,7,9-10,13H,4,6,8,11-12,14H2,1-3H3/b7-5?,15-9+,17-10+
• InChIKey: OCLGEBJZCPESSN-AAXFRMHYSA-N
• XLogP: 5.76
• TPSA: 55.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.94
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 134424305) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is CCC=C/C(=C\C=C(/C)n1ncc2c1CCCN2C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C)CF.

What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The InChIKey is OCLGEBJZCPESSN-AAXFRMHYSA-N. The full InChI is InChI=1S/C23H26ClF4N5O/c1-4-5-7-17(12-25)10-9-15(2)33-18-8-6-11-31(19(18)13-29-33)20(34)14-32-16(3)21(24)22(30-32)23(26,27)28/h5,7,9-10,13H,4,6,8,11-12,14H2,1-3H3/b7-5?,15-9+,17-10+.

What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 499.94 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 134424305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).