[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C21H17F6N5O — CID 146515717

About [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146515717) has the molecular formula C21H17F6N5O and a molecular weight of 469.39 g/mol. Its IUPAC name is [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 146515717
• Molecular Formula: C21H17F6N5O
• Molecular Weight: 469.39 g/mol
• Exact Mass: 469.13
• IUPAC Name: [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• SMILES: Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cn(C3CC3)nc1C(F)(F)F)C2
• InChI: InChI=1S/C21H17F6N5O/c1-30-18(10-6-14(22)17(24)15(23)7-10)12-4-5-31(9-16(12)28-30)20(33)13-8-32(11-2-3-11)29-19(13)21(25,26)27/h6-8,11H,2-5,9H2,1H3
• InChIKey: QSVDLZXBIUFHNM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 55.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The IUPAC name of [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146515717) is [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

What is the SMILES notation for [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The canonical SMILES for [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CCN(C(=O)c1cn(C3CC3)nc1C(F)(F)F)C2.

What is the InChIKey of [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The InChIKey is QSVDLZXBIUFHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O/c1-30-18(10-6-14(22)17(24)15(23)7-10)12-4-5-31(9-16(12)28-30)20(33)13-8-32(11-2-3-11)29-19(13)21(25,26)27/h6-8,11H,2-5,9H2,1H3.

What are the key properties of [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 469.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146515717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).