N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide

C21H19F3N4O3 — CID 60595469

IUPACN-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F3N4O3/c1-12-4-6-17(28(30)31)9-18(12)20(29)25-11-15-5-7-16(10-19(15)21(22,23)24)27-14(3)8-13(2)26-27/h4-10H,11H2,1-3H3,(H,25,29)
InChIKeyLGMBOMLWEXILHE-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.65
Rot. Bonds5

About N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide

N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide (PubChem CID 60595469) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide
PubChem CID60595469
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F3N4O3/c1-12-4-6-17(28(30)31)9-18(12)20(29)25-11-15-5-7-16(10-19(15)21(22,23)24)27-14(3)8-13(2)26-27/h4-10H,11H2,1-3H3,(H,25,29)
InChIKeyLGMBOMLWEXILHE-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
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

1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 110918505
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 60589505
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182599
(2S)-2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 119752936
2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]pentanamide;hydrochloride
CID 119305736
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119752914
(2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 95226779
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 155964422
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-nitrobenzamide
CID 86852927
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
1-(4-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 9090939
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide (CID 60595469) is N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide is Cc1cc(C)n(-c2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3C)c(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide?
The InChIKey is LGMBOMLWEXILHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12-4-6-17(28(30)31)9-18(12)20(29)25-11-15-5-7-16(10-19(15)21(22,23)24)27-14(3)8-13(2)26-27/h4-10H,11H2,1-3H3,(H,25,29).
What are the key properties of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide?
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide has a molecular weight of 432.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 60595469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).