1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

C43H50N6O9S2 — CID 161318080

About 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (PubChem CID 161318080) has the molecular formula C43H50N6O9S2 and a molecular weight of 859.04 g/mol. Its IUPAC name is 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.

Molecular Properties

• Compound Name: 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
• PubChem CID: 161318080
• Molecular Formula: C43H50N6O9S2
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.31
• IUPAC Name: 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
• SMILES: CCn1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.CCn1nc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1C=O
• InChI: InChI=1S/C22H25N3O5S.C21H25N3O4S/c1-4-25-19(16-26)13-22(23-25)31(27,28)24(14-17-5-9-20(29-2)10-6-17)15-18-7-11-21(30-3)12-8-18;1-4-23-14-13-21(22-23)29(25,26)24(15-17-5-9-19(27-2)10-6-17)16-18-7-11-20(28-3)12-8-18/h5-13,16H,4,14-15H2,1-3H3;5-14H,4,15-16H2,1-3H3
• InChIKey: VJTPBIPBOCVXSC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 164.39 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?

The IUPAC name of 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (CID 161318080) is 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.

What is the SMILES notation for 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?

The canonical SMILES for 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is CCn1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.CCn1nc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1C=O.

What is the InChIKey of 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?

The InChIKey is VJTPBIPBOCVXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S.C21H25N3O4S/c1-4-25-19(16-26)13-22(23-25)31(27,28)24(14-17-5-9-20(29-2)10-6-17)15-18-7-11-21(30-3)12-8-18;1-4-23-14-13-21(22-23)29(25,26)24(15-17-5-9-19(27-2)10-6-17)16-18-7-11-20(28-3)12-8-18/h5-13,16H,4,14-15H2,1-3H3;5-14H,4,15-16H2,1-3H3.

What are the key properties of 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?

1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide has a molecular weight of 859.04 g/mol, XLogP of 6.44, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is sourced from PubChem (CID 161318080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).