N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide

C27H25F5N4O5S — CID 156742514

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 156742514) has the molecular formula C27H25F5N4O5S and a molecular weight of 612.58 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide
• PubChem CID: 156742514
• Molecular Formula: C27H25F5N4O5S
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.15
• IUPAC Name: N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide
• SMILES: COc1cc(CCc2cc(NC=O)n[nH]2)cc(OC)c1.Cc1ccccc1NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C14H17N3O3.C13H8F5NO2S/c1-19-12-5-10(6-13(8-12)20-2)3-4-11-7-14(15-9-18)17-16-11;1-6-4-2-3-5-7(6)19-22(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h5-9H,3-4H2,1-2H3,(H2,15,16,17,18);2-5,19H,1H3
• InChIKey: DZAZGWMRLNWHIA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide?

The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide (CID 156742514) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide.

What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide?

The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide is COc1cc(CCc2cc(NC=O)n[nH]2)cc(OC)c1.Cc1ccccc1NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide?

The InChIKey is DZAZGWMRLNWHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.C13H8F5NO2S/c1-19-12-5-10(6-13(8-12)20-2)3-4-11-7-14(15-9-18)17-16-11;1-6-4-2-3-5-7(6)19-22(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h5-9H,3-4H2,1-2H3,(H2,15,16,17,18);2-5,19H,1H3.

What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide?

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 612.58 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide;2,3,4,5,6-pentafluoro-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 156742514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).