N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide

C21H17F5N4O4 — CID 86656145

About N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide

N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide (PubChem CID 86656145) has the molecular formula C21H17F5N4O4 and a molecular weight of 484.38 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide
• PubChem CID: 86656145
• Molecular Formula: C21H17F5N4O4
• Molecular Weight: 484.38 g/mol
• Exact Mass: 484.12
• IUPAC Name: N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide
• SMILES: COc1ccc(NC(=O)c2cn(Cc3ccc([N+](=O)[O-])c(C)c3)nc2C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C21H17F5N4O4/c1-12-9-13(3-8-17(12)30(32)33)10-29-11-16(18(28-29)20(22,23)21(24,25)26)19(31)27-14-4-6-15(34-2)7-5-14/h3-9,11H,10H2,1-2H3,(H,27,31)
• InChIKey: CXZKGFTWWFQZFE-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide (CID 86656145) is N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(Cc3ccc([N+](=O)[O-])c(C)c3)nc2C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide?

The InChIKey is CXZKGFTWWFQZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O4/c1-12-9-13(3-8-17(12)30(32)33)10-29-11-16(18(28-29)20(22,23)21(24,25)26)19(31)27-14-4-6-15(34-2)7-5-14/h3-9,11H,10H2,1-2H3,(H,27,31).

What are the key properties of N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide?

N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide has a molecular weight of 484.38 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86656145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).