N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide

C24H19FN4O4 — CID 19336495

IUPACN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
SMILESO=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H19FN4O4/c25-20-6-2-3-17(12-20)14-28-15-21(13-26-28)27-24(30)19-5-1-4-18(11-19)16-33-23-9-7-22(8-10-23)29(31)32/h1-13,15H,14,16H2,(H,27,30)
InChIKeyZPRLAIZPLWYQHM-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.81
Rot. Bonds8

About N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide

N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19336495) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
PubChem CID19336495
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC NameN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
SMILESO=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H19FN4O4/c25-20-6-2-3-17(12-20)14-28-15-21(13-26-28)27-24(30)19-5-1-4-18(11-19)16-33-23-9-7-22(8-10-23)29(31)32/h1-13,15H,14,16H2,(H,27,30)
InChIKeyZPRLAIZPLWYQHM-UHFFFAOYSA-N
XLogP4.81
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
4-amino-N'-((1E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylene)benzohydrazide
CID 9628232
N-(4-ethoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 60168111
2-ethoxy-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1224532
4-ethoxy-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 4231617
3-nitro-N'-[3-({4-nitro-1H-pyrazol-1-yl}methyl)-4-methoxybenzylidene]benzohydrazide
CID 5573095
N-{3-(4-fluorophenoxy)-5-nitrophenyl}-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 1039827
3-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 117076299
N-[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide
CID 155925734
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-3-propoxybenzamide
CID 17285274
N'-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzylidene}-4-[(pentafluorophenoxy)methyl]benzohydrazide
CID 19579662
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 29096739

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide (CID 19336495) is N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide is O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?
The InChIKey is ZPRLAIZPLWYQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-20-6-2-3-17(12-20)14-28-15-21(13-26-28)27-24(30)19-5-1-4-18(11-19)16-33-23-9-7-22(8-10-23)29(31)32/h1-13,15H,14,16H2,(H,27,30).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 446.44 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19336495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).