N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C30H26Cl2FN3O4 — CID 118615775

About N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615775) has the molecular formula C30H26Cl2FN3O4 and a molecular weight of 582.46 g/mol. Its IUPAC name is N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615775
• Molecular Formula: C30H26Cl2FN3O4
• Molecular Weight: 582.46 g/mol
• Exact Mass: 581.13
• IUPAC Name: N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cccc(C=O)c1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C30H26Cl2FN3O4/c1-30(2,3)35(4)29(38)27-23-15-40-25-13-24(39-5)21(20-8-6-7-16(14-37)26(20)33)12-22(25)28(23)36(34-27)19-10-17(31)9-18(32)11-19/h6-14H,15H2,1-5H3
• InChIKey: DYRZNPACUHAQPJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.46
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615775) is N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cccc(C=O)c1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is DYRZNPACUHAQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O4/c1-30(2,3)35(4)29(38)27-23-15-40-25-13-24(39-5)21(20-8-6-7-16(14-37)26(20)33)12-22(25)28(23)36(34-27)19-10-17(31)9-18(32)11-19/h6-14H,15H2,1-5H3.

What are the key properties of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 582.46 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-formylphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).