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

C23H18F4N6O3 — CID 998758

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H18F4N6O3/c1-12-22(33(35)36)13(2)32(29-12)10-14-4-3-5-15(8-14)23(34)28-19-6-7-31(30-19)11-16-20(26)17(24)9-18(25)21(16)27/h3-9H,10-11H2,1-2H3,(H,28,30,34)
InChIKeyFUEXAJQWFBICEH-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.51
Rot. Bonds7

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 998758) has the molecular formula C23H18F4N6O3 and a molecular weight of 502.43 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID998758
Molecular FormulaC23H18F4N6O3
Molecular Weight502.43 g/mol
Exact Mass502.14
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H18F4N6O3/c1-12-22(33(35)36)13(2)32(29-12)10-14-4-3-5-15(8-14)23(34)28-19-6-7-31(30-19)11-16-20(26)17(24)9-18(25)21(16)27/h3-9H,10-11H2,1-2H3,(H,28,30,34)
InChIKeyFUEXAJQWFBICEH-UHFFFAOYSA-N
XLogP4.51
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 998758) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is FUEXAJQWFBICEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3/c1-12-22(33(35)36)13(2)32(29-12)10-14-4-3-5-15(8-14)23(34)28-19-6-7-31(30-19)11-16-20(26)17(24)9-18(25)21(16)27/h3-9H,10-11H2,1-2H3,(H,28,30,34).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 502.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 998758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).