4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C20H14ClF3N4 — CID 135617670

About 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617670) has the molecular formula C20H14ClF3N4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
• PubChem CID: 135617670
• Molecular Formula: C20H14ClF3N4
• Molecular Weight: 402.81 g/mol
• Exact Mass: 402.09
• IUPAC Name: 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
• SMILES: [C-]#[N+]C1=C(c2ccccc2)Nc2[nH]ncc2C1C1=CC=CC(C(F)(F)F)C1Cl
• InChI: InChI=1S/C20H14ClF3N4/c1-25-18-15(12-8-5-9-14(16(12)21)20(22,23)24)13-10-26-28-19(13)27-17(18)11-6-3-2-4-7-11/h2-10,14-16H,(H2,26,27,28)
• InChIKey: FZMXIXQJLRCNAH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 45.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.81
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?

The IUPAC name of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617670) is 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?

The canonical SMILES for 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(c2ccccc2)Nc2[nH]ncc2C1C1=CC=CC(C(F)(F)F)C1Cl.

What is the InChIKey of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?

The InChIKey is FZMXIXQJLRCNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4/c1-25-18-15(12-8-5-9-14(16(12)21)20(22,23)24)13-10-26-28-19(13)27-17(18)11-6-3-2-4-7-11/h2-10,14-16H,(H2,26,27,28).

What are the key properties of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?

4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 402.81 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).