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

C17H9F4N5O5 — CID 19286430

IUPAC3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H9F4N5O5/c18-12-6-13(19)16(21)11(15(12)20)7-24-2-1-14(23-24)22-17(27)8-3-9(25(28)29)5-10(4-8)26(30)31/h1-6H,7H2,(H,22,23,27)
InChIKeyNPQFDNMPNGVESN-UHFFFAOYSA-N
MW439.28 g/mol
LogP3.56
Rot. Bonds6

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

3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286430) has the molecular formula C17H9F4N5O5 and a molecular weight of 439.28 g/mol. Its IUPAC name is 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19286430
Molecular FormulaC17H9F4N5O5
Molecular Weight439.28 g/mol
Exact Mass439.05
IUPAC Name3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H9F4N5O5/c18-12-6-13(19)16(21)11(15(12)20)7-24-2-1-14(23-24)22-17(27)8-3-9(25(28)29)5-10(4-8)26(30)31/h1-6H,7H2,(H,22,23,27)
InChIKeyNPQFDNMPNGVESN-UHFFFAOYSA-N
XLogP3.56
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 53.56
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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Related Compounds

3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
4-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286680
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286553
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286561
4-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286615
2-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286661
N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19286658
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
1-(difluoromethyl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19286548
2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286696

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286430) is 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is NPQFDNMPNGVESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N5O5/c18-12-6-13(19)16(21)11(15(12)20)7-24-2-1-14(23-24)22-17(27)8-3-9(25(28)29)5-10(4-8)26(30)31/h1-6H,7H2,(H,22,23,27).
What are the key properties of 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 439.28 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).