4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

C24H19FN4O4 — CID 2909760

IUPAC4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN4O4/c1-33-21-12-4-17(5-13-21)23-22(15-26-14-16-2-6-18(25)7-3-16)24(30)28(27-23)19-8-10-20(11-9-19)29(31)32/h2-13,15,27H,14H2,1H3/b26-15+
InChIKeyGHWGERKLSSCBRL-CVKSISIWSA-N
MW446.44 g/mol
LogP4.51
Rot. Bonds7

About 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 2909760) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID2909760
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN4O4/c1-33-21-12-4-17(5-13-21)23-22(15-26-14-16-2-6-18(25)7-3-16)24(30)28(27-23)19-8-10-20(11-9-19)29(31)32/h2-13,15,27H,14H2,1H3/b26-15+
InChIKeyGHWGERKLSSCBRL-CVKSISIWSA-N
XLogP4.51
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.51
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-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2928630
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
CID 136904836
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
CID 2909836
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 4873257
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135687649
4-(N-cyclopentyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728700
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025218
6-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 2765304
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 135728787
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483
4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 90154058
5-(4-methoxyphenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025198

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 2909760) is 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is GHWGERKLSSCBRL-CVKSISIWSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-33-21-12-4-17(5-13-21)23-22(15-26-14-16-2-6-18(25)7-3-16)24(30)28(27-23)19-8-10-20(11-9-19)29(31)32/h2-13,15,27H,14H2,1H3/b26-15+.
What are the key properties of 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 446.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyliminomethyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2909760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).