3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

C24H29F2N3O2S — CID 175471859

About 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 175471859) has the molecular formula C24H29F2N3O2S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
• PubChem CID: 175471859
• Molecular Formula: C24H29F2N3O2S
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
• SMILES: CCC1(NC(=O)C2CCc3c(-c4cccc(OC(F)F)c4)nn(C(C)C)c3C2)CC(=S)C1
• InChI: InChI=1S/C24H29F2N3O2S/c1-4-24(12-18(32)13-24)27-22(30)16-8-9-19-20(11-16)29(14(2)3)28-21(19)15-6-5-7-17(10-15)31-23(25)26/h5-7,10,14,16,23H,4,8-9,11-13H2,1-3H3,(H,27,30)
• InChIKey: QRALCITVALLMME-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?

The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 175471859) is 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?

The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CCC1(NC(=O)C2CCc3c(-c4cccc(OC(F)F)c4)nn(C(C)C)c3C2)CC(=S)C1.

What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?

The InChIKey is QRALCITVALLMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2S/c1-4-24(12-18(32)13-24)27-22(30)16-8-9-19-20(11-16)29(14(2)3)28-21(19)15-6-5-7-17(10-15)31-23(25)26/h5-7,10,14,16,23H,4,8-9,11-13H2,1-3H3,(H,27,30).

What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?

3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 175471859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).