(2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C21H17ClF3N3O2 — CID 146515459

About (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

(2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146515459) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 146515459
• Molecular Formula: C21H17ClF3N3O2
• Molecular Weight: 435.83 g/mol
• Exact Mass: 435.10
• IUPAC Name: (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• SMILES: COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)C2)c1Cl
• InChI: InChI=1S/C21H17ClF3N3O2/c1-27-20(11-8-14(23)19(25)15(24)9-11)12-6-7-28(10-16(12)26-27)21(29)13-4-3-5-17(30-2)18(13)22/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: UZVMQEGMMFCRBV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.83
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146515459) is (2-chloro-3-methoxyphenyl)-[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 (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The canonical SMILES for (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)C2)c1Cl.

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

The InChIKey is UZVMQEGMMFCRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-27-20(11-8-14(23)19(25)15(24)9-11)12-6-7-28(10-16(12)26-27)21(29)13-4-3-5-17(30-2)18(13)22/h3-5,8-9H,6-7,10H2,1-2H3.

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

(2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 435.83 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3-methoxyphenyl)-[2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146515459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).