2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol

C22H16N4O3 — CID 4520619

IUPAC2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C22H16N4O3/c27-21-12-11-19(26(28)29)13-17(21)15-23-22-14-20(16-7-3-1-4-8-16)24-25(22)18-9-5-2-6-10-18/h1-15,27H
InChIKeyZXAYWZAUZHCFJJ-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.90
Rot. Bonds5

About 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol

2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol (PubChem CID 4520619) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
PubChem CID4520619
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C22H16N4O3/c27-21-12-11-19(26(28)29)13-17(21)15-23-22-14-20(16-7-3-1-4-8-16)24-25(22)18-9-5-2-6-10-18/h1-15,27H
InChIKeyZXAYWZAUZHCFJJ-UHFFFAOYSA-N
XLogP4.90
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
N-(1,3-diphenylpyrazol-5-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
CID 126057753
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
4-bromo-2-[[1-[(Z)-(3-nitrophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]phenol
CID 136904755
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]-1-phenylpyrazol-3-yl]phenol
CID 135495141
2-[[4-(3-bromophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-4-nitrophenol
CID 135814718
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(Z)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-nitrophenol
CID 135497970

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol (CID 4520619) is 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C=Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1.
What is the InChIKey of 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol?
The InChIKey is ZXAYWZAUZHCFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-21-12-11-19(26(28)29)13-17(21)15-23-22-14-20(16-7-3-1-4-8-16)24-25(22)18-9-5-2-6-10-18/h1-15,27H.
What are the key properties of 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol?
2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol has a molecular weight of 384.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 4520619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).