4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid

C23H16FN5O4 — CID 171349842

IUPAC4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C23H16FN5O4/c24-18-3-1-2-16(12-18)22-17(13-25-26-19-6-10-21(11-7-19)29(32)33)14-28(27-22)20-8-4-15(5-9-20)23(30)31/h1-14,26H,(H,30,31)/b25-13+
InChIKeyPJKPKOQVCMZANY-DHRITJCHSA-N
MW445.41 g/mol
LogP4.73
Rot. Bonds7

About 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid

4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 171349842) has the molecular formula C23H16FN5O4 and a molecular weight of 445.41 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
PubChem CID171349842
Molecular FormulaC23H16FN5O4
Molecular Weight445.41 g/mol
Exact Mass445.12
IUPAC Name4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C23H16FN5O4/c24-18-3-1-2-16(12-18)22-17(13-25-26-19-6-10-21(11-7-19)29(32)33)14-28(27-22)20-8-4-15(5-9-20)23(30)31/h1-14,26H,(H,30,31)/b25-13+
InChIKeyPJKPKOQVCMZANY-DHRITJCHSA-N
XLogP4.73
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172942409
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
2-hydroxy-N-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 34257215
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6175507
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide
CID 124632253
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 2309980
4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
CID 2337293
4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172960514

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (CID 171349842) is 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is PJKPKOQVCMZANY-DHRITJCHSA-N. The full InChI is InChI=1S/C23H16FN5O4/c24-18-3-1-2-16(12-18)22-17(13-25-26-19-6-10-21(11-7-19)29(32)33)14-28(27-22)20-8-4-15(5-9-20)23(30)31/h1-14,26H,(H,30,31)/b25-13+.
What are the key properties of 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 445.41 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 171349842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).