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

C21H14F4N6O3 — CID 998947

IUPAC3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C21H14F4N6O3/c22-16-7-17(23)20(25)15(19(16)24)11-29-5-4-18(28-29)27-21(32)13-3-1-2-12(6-13)9-30-10-14(8-26-30)31(33)34/h1-8,10H,9,11H2,(H,27,28,32)
InChIKeyZZOZFLOKZNXAGS-UHFFFAOYSA-N
MW474.37 g/mol
LogP3.89
Rot. Bonds7

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

3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 998947) has the molecular formula C21H14F4N6O3 and a molecular weight of 474.37 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID998947
Molecular FormulaC21H14F4N6O3
Molecular Weight474.37 g/mol
Exact Mass474.11
IUPAC Name3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C21H14F4N6O3/c22-16-7-17(23)20(25)15(19(16)24)11-29-5-4-18(28-29)27-21(32)13-3-1-2-12(6-13)9-30-10-14(8-26-30)31(33)34/h1-8,10H,9,11H2,(H,27,28,32)
InChIKeyZZOZFLOKZNXAGS-UHFFFAOYSA-N
XLogP3.89
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 53.89
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-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 998947) is 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is ZZOZFLOKZNXAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O3/c22-16-7-17(23)20(25)15(19(16)24)11-29-5-4-18(28-29)27-21(32)13-3-1-2-12(6-13)9-30-10-14(8-26-30)31(33)34/h1-8,10H,9,11H2,(H,27,28,32).
What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 474.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 998947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).