N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide

C21H21FN4O6 — CID 55892651

IUPACN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H21FN4O6/c1-11-8-12(2)25(24-11)16-7-6-13(9-15(16)22)23-21(27)14-10-17(30-3)19(31-4)20(32-5)18(14)26(28)29/h6-10H,1-5H3,(H,23,27)
InChIKeyACGJXIMUSRSFGC-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.81
Rot. Bonds7

About N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55892651) has the molecular formula C21H21FN4O6 and a molecular weight of 444.42 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55892651
Molecular FormulaC21H21FN4O6
Molecular Weight444.42 g/mol
Exact Mass444.14
IUPAC NameN-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H21FN4O6/c1-11-8-12(2)25(24-11)16-7-6-13(9-15(16)22)23-21(27)14-10-17(30-3)19(31-4)20(32-5)18(14)26(28)29/h6-10H,1-5H3,(H,23,27)
InChIKeyACGJXIMUSRSFGC-UHFFFAOYSA-N
XLogP3.81
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55799936
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-methoxy-5-sulfamoylbenzamide
CID 75404736
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55817771
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
methyl 5-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55891890
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide
CID 119731551
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-(ethylsulfamoyl)-2-fluorobenzamide
CID 55991390
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119731550
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 51085319
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55892651) is N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is ACGJXIMUSRSFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O6/c1-11-8-12(2)25(24-11)16-7-6-13(9-15(16)22)23-21(27)14-10-17(30-3)19(31-4)20(32-5)18(14)26(28)29/h6-10H,1-5H3,(H,23,27).
What are the key properties of N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 444.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55892651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).