N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide

C26H18F5N5O5 — CID 19579662

IUPACN-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C26H18F5N5O5/c1-40-19-7-4-15(8-17(19)11-35-12-18(10-33-35)36(38)39)9-32-34-26(37)16-5-2-14(3-6-16)13-41-25-23(30)21(28)20(27)22(29)24(25)31/h2-10,12H,11,13H2,1H3,(H,34,37)/b32-9+
InChIKeyQZFYZTPPNPSKJT-QILCKVHPSA-N
MW575.45 g/mol
LogP4.89
Rot. Bonds10

About N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide

N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide (PubChem CID 19579662) has the molecular formula C26H18F5N5O5 and a molecular weight of 575.45 g/mol. Its IUPAC name is N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide
PubChem CID19579662
Molecular FormulaC26H18F5N5O5
Molecular Weight575.45 g/mol
Exact Mass575.12
IUPAC NameN-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C26H18F5N5O5/c1-40-19-7-4-15(8-17(19)11-35-12-18(10-33-35)36(38)39)9-32-34-26(37)16-5-2-14(3-6-16)13-41-25-23(30)21(28)20(27)22(29)24(25)31/h2-10,12H,11,13H2,1H3,(H,34,37)/b32-9+
InChIKeyQZFYZTPPNPSKJT-QILCKVHPSA-N
XLogP4.89
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_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

2-hydroxy-N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]benzamide
CID 6881316
4-amino-N'-((1E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylene)benzohydrazide
CID 9628232
2-[(2E)-2-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzylidene}hydrazinyl]benzoic acid
CID 9631512
4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzaldehyde
CID 673668
3-nitro-N'-[3-({4-nitro-1H-pyrazol-1-yl}methyl)-4-methoxybenzylidene]benzohydrazide
CID 5573095
2,6-difluoro-N-[1-[(2-phenylmethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 56967344
N-(1-{[2-(Butyloxy)phenyl]methyl}-1H-pyrazol-4-yl)-2,6-difluorobenzamide
CID 56967409
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-4-pyridazinylbenzamide
CID 67107787
2,6-Difluoro-N-[1-[(2-phenoxyphenyl)methyl]-1H-pyrazol-4-yl]benzamide
CID 69042599
3-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 69070171
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(phenoxymethyl)benzamide
CID 69071177
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(2-methylphenoxy)methyl]benzamide
CID 69072885

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide?
The IUPAC name of N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide (CID 19579662) is N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide?
The canonical SMILES for N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)cc2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide?
The InChIKey is QZFYZTPPNPSKJT-QILCKVHPSA-N. The full InChI is InChI=1S/C26H18F5N5O5/c1-40-19-7-4-15(8-17(19)11-35-12-18(10-33-35)36(38)39)9-32-34-26(37)16-5-2-14(3-6-16)13-41-25-23(30)21(28)20(27)22(29)24(25)31/h2-10,12H,11,13H2,1H3,(H,34,37)/b32-9+.
What are the key properties of N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide?
N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide has a molecular weight of 575.45 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzamide is sourced from PubChem (CID 19579662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).