3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide

C17H14F4N6O3 — CID 19568102

About 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide

3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19568102) has the molecular formula C17H14F4N6O3 and a molecular weight of 426.33 g/mol. Its IUPAC name is 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
• PubChem CID: 19568102
• Molecular Formula: C17H14F4N6O3
• Molecular Weight: 426.33 g/mol
• Exact Mass: 426.11
• IUPAC Name: 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
• SMILES: Cc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
• InChI: InChI=1S/C17H14F4N6O3/c1-9-14(27(29)30)6-23-26(9)3-2-15(28)24-10-5-22-25(7-10)8-11-12(18)4-13(19)17(21)16(11)20/h4-7H,2-3,8H2,1H3,(H,24,28)
• InChIKey: FIRJCVMHKXJGNH-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.33
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

The IUPAC name of 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (CID 19568102) is 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

The canonical SMILES for 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is Cc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1.

What is the InChIKey of 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

The InChIKey is FIRJCVMHKXJGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O3/c1-9-14(27(29)30)6-23-26(9)3-2-15(28)24-10-5-22-25(7-10)8-11-12(18)4-13(19)17(21)16(11)20/h4-7H,2-3,8H2,1H3,(H,24,28).

What are the key properties of 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?

3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 426.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19568102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).