ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate

C30H29F2N3O5S — CID 146469300

About ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate

ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate (PubChem CID 146469300) has the molecular formula C30H29F2N3O5S and a molecular weight of 581.64 g/mol. Its IUPAC name is ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate
• PubChem CID: 146469300
• Molecular Formula: C30H29F2N3O5S
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.18
• IUPAC Name: ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate
• SMILES: CCOS(=O)(=O)c1ccc(C)cc1Oc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)cc(F)c3)C2C)c1
• InChI: InChI=1S/C30H29F2N3O5S/c1-5-39-41(37,38)27-10-9-18(2)13-26(27)40-24-8-6-7-20(16-24)30(36)35-12-11-25-28(19(35)3)33-34(4)29(25)21-14-22(31)17-23(32)15-21/h6-10,13-17,19H,5,11-12H2,1-4H3
• InChIKey: GOUSJWIXKFACQR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate?

The IUPAC name of ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate (CID 146469300) is ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate.

What is the SMILES notation for ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate?

The canonical SMILES for ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1Oc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)cc(F)c3)C2C)c1.

What is the InChIKey of ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate?

The InChIKey is GOUSJWIXKFACQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O5S/c1-5-39-41(37,38)27-10-9-18(2)13-26(27)40-24-8-6-7-20(16-24)30(36)35-12-11-25-28(19(35)3)33-34(4)29(25)21-14-22(31)17-23(32)15-21/h6-10,13-17,19H,5,11-12H2,1-4H3.

What are the key properties of ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate?

ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate has a molecular weight of 581.64 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate is sourced from PubChem (CID 146469300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).