4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

C21H20FN9O5 — CID 19276987

About 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 19276987) has the molecular formula C21H20FN9O5 and a molecular weight of 497.45 g/mol. Its IUPAC name is 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
• PubChem CID: 19276987
• Molecular Formula: C21H20FN9O5
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.16
• IUPAC Name: 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
• SMILES: Cn1cc(CNC(=O)c2c(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cnn2C)cn1
• InChI: InChI=1S/C21H20FN9O5/c1-28-11-13(9-24-28)8-23-21(33)19-16(10-25-29(19)2)26-20(32)15-5-6-30(27-15)12-36-18-7-14(22)3-4-17(18)31(34)35/h3-7,9-11H,8,12H2,1-2H3,(H,23,33)(H,26,32)
• InChIKey: XFMTWGUMPONACQ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 164.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

The IUPAC name of 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (CID 19276987) is 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

The canonical SMILES for 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is Cn1cc(CNC(=O)c2c(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cnn2C)cn1.

What is the InChIKey of 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

The InChIKey is XFMTWGUMPONACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN9O5/c1-28-11-13(9-24-28)8-23-21(33)19-16(10-25-29(19)2)26-20(32)15-5-6-30(27-15)12-36-18-7-14(22)3-4-17(18)31(34)35/h3-7,9-11H,8,12H2,1-2H3,(H,23,33)(H,26,32).

What are the key properties of 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 497.45 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19276987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).