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

C21H19F3N4O3 — CID 55757369

IUPAC2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19F3N4O3/c1-12-7-8-16(10-19(12)28(30)31)25-20(29)11-18-13(2)26-27(14(18)3)17-6-4-5-15(9-17)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,29)
InChIKeySQPBVOHIIVPBFA-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.91
Rot. Bonds5

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

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 55757369) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID55757369
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19F3N4O3/c1-12-7-8-16(10-19(12)28(30)31)25-20(29)11-18-13(2)26-27(14(18)3)17-6-4-5-15(9-17)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,29)
InChIKeySQPBVOHIIVPBFA-UHFFFAOYSA-N
XLogP4.91
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971250
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 78884584
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxy-2-pyridinyl)acetamide
CID 47047946
N-(3-anilinopropyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 56586408
2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1408356
2-(4-chlorophenyl)-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]acetohydrazide
CID 55702683
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[3-(furan-2-ylmethoxymethyl)phenyl]acetamide
CID 55807038
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]acetamide
CID 167844133
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide
CID 55702587
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 29316313

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 55757369) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is SQPBVOHIIVPBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12-7-8-16(10-19(12)28(30)31)25-20(29)11-18-13(2)26-27(14(18)3)17-6-4-5-15(9-17)21(22,23)24/h4-10H,11H2,1-3H3,(H,25,29).
What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 432.40 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 55757369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).