N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide

C21H15F3N6O4 — CID 162656195

IUPACN-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H15F3N6O4/c1-12-26-20(34-28-12)17-11-25-29(19(17)21(22,23)24)15-8-4-14(5-9-15)27-18(31)10-13-2-6-16(7-3-13)30(32)33/h2-9,11H,10H2,1H3,(H,27,31)
InChIKeyFMRBMJVMYMFYBK-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.34
Rot. Bonds6

About N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide

N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide (PubChem CID 162656195) has the molecular formula C21H15F3N6O4 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide
PubChem CID162656195
Molecular FormulaC21H15F3N6O4
Molecular Weight472.38 g/mol
Exact Mass472.11
IUPAC NameN-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C21H15F3N6O4/c1-12-26-20(34-28-12)17-11-25-29(19(17)21(22,23)24)15-8-4-14(5-9-15)27-18(31)10-13-2-6-16(7-3-13)30(32)33/h2-9,11H,10H2,1H3,(H,27,31)
InChIKeyFMRBMJVMYMFYBK-UHFFFAOYSA-N
XLogP4.34
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.34
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

3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 170887046
1-[4-[[2-(5-methylfuran-2-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75445793
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]-N-(4-nitrophenyl)acetamide
CID 56783313
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
CID 18586808
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
N-(4-methyl-1H-pyrazol-5-yl)-2-(4-nitrophenyl)acetamide
CID 112691354
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide (CID 162656195) is N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide is Cc1noc(-c2cnn(-c3ccc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)cc3)c2C(F)(F)F)n1.
What is the InChIKey of N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is FMRBMJVMYMFYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O4/c1-12-26-20(34-28-12)17-11-25-29(19(17)21(22,23)24)15-8-4-14(5-9-15)27-18(31)10-13-2-6-16(7-3-13)30(32)33/h2-9,11H,10H2,1H3,(H,27,31).
What are the key properties of N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide?
N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 472.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 162656195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).