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

C17H9F5N4O3 — CID 19286696

IUPAC2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H9F5N4O3/c18-12-9(13(19)15(21)16(22)14(12)20)7-25-6-5-11(24-25)23-17(27)8-3-1-2-4-10(8)26(28)29/h1-6H,7H2,(H,23,24,27)
InChIKeySJOKTJWMNIMHSC-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.79
Rot. Bonds5

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

2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286696) has the molecular formula C17H9F5N4O3 and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19286696
Molecular FormulaC17H9F5N4O3
Molecular Weight412.27 g/mol
Exact Mass412.06
IUPAC Name2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H9F5N4O3/c18-12-9(13(19)15(21)16(22)14(12)20)7-25-6-5-11(24-25)23-17(27)8-3-1-2-4-10(8)26(28)29/h1-6H,7H2,(H,23,24,27)
InChIKeySJOKTJWMNIMHSC-UHFFFAOYSA-N
XLogP3.79
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286430
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 4770357
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274016
3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286725
2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19286857
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 43068749
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285650
4-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286726
3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286906
4-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286615

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286696) is 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is SJOKTJWMNIMHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5N4O3/c18-12-9(13(19)15(21)16(22)14(12)20)7-25-6-5-11(24-25)23-17(27)8-3-1-2-4-10(8)26(28)29/h1-6H,7H2,(H,23,24,27).
What are the key properties of 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 412.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).