dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate

C31H39FK2N8O11 — CID 167564331

About dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate

dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate (PubChem CID 167564331) has the molecular formula C31H39FK2N8O11 and a molecular weight of 796.89 g/mol. Its IUPAC name is dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate.

Molecular Properties

• Compound Name: dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate
• PubChem CID: 167564331
• Molecular Formula: C31H39FK2N8O11
• Molecular Weight: 796.89 g/mol
• Exact Mass: 796.20
• IUPAC Name: dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate
• SMILES: C1COCCN1.COc1cc(F)c(-c2cnn(C)c2)cc1[N+](=O)[O-].COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C15H18N4O4.C11H10FN3O3.C4H9NO.CH2O3.2K.H/c1-17-10-11(9-16-17)12-7-14(19(20)21)15(22-2)8-13(12)18-3-5-23-6-4-18;1-14-6-7(5-13-14)8-3-10(15(16)17)11(18-2)4-9(8)12;1-3-6-4-2-5-1;2-1-4-3;;;/h7-10H,3-6H2,1-2H3;3-6H,1-2H3;5H,1-4H2;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: MBZJIAPWUNNQGW-UHFFFAOYSA-M
• XLogP: -3.86
• TPSA: 223.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.89
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate?

The IUPAC name of dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate (CID 167564331) is dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate.

What is the SMILES notation for dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate?

The canonical SMILES for dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate is C1COCCN1.COc1cc(F)c(-c2cnn(C)c2)cc1[N+](=O)[O-].COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate?

The InChIKey is MBZJIAPWUNNQGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N4O4.C11H10FN3O3.C4H9NO.CH2O3.2K.H/c1-17-10-11(9-16-17)12-7-14(19(20)21)15(22-2)8-13(12)18-3-5-23-6-4-18;1-14-6-7(5-13-14)8-3-10(15(16)17)11(18-2)4-9(8)12;1-3-6-4-2-5-1;2-1-4-3;;;/h7-10H,3-6H2,1-2H3;3-6H,1-2H3;5H,1-4H2;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate?

dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate has a molecular weight of 796.89 g/mol, XLogP of -3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate is sourced from PubChem (CID 167564331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).