3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide

C20H16F4N4O3 — CID 999114

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H16F4N4O3/c1-11-18(28(30)31)12(2)27(26-11)10-13-4-3-5-14(8-13)19(29)25-17-9-15(20(22,23)24)6-7-16(17)21/h3-9H,10H2,1-2H3,(H,25,29)
InChIKeyALVGPKIUAYDCAE-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.87
Rot. Bonds5

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 999114) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
PubChem CID999114
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H16F4N4O3/c1-11-18(28(30)31)12(2)27(26-11)10-13-4-3-5-14(8-13)19(29)25-17-9-15(20(22,23)24)6-7-16(17)21/h3-9H,10H2,1-2H3,(H,25,29)
InChIKeyALVGPKIUAYDCAE-UHFFFAOYSA-N
XLogP4.87
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.87
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-[3,5-dimethyl-1-(3-methylbenzyl)-1H-pyrazol-4-yl]-4-fluorobenzamide
CID 1509168
N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2419909
3-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 998758
N-(2-ethylphenyl)-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 1226002
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4766211
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-nitrobenzamide
CID 1244053
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dinitrobenzamide
CID 1757944
5-tert-butyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2810094
N-[4-(dimethylamino)phenyl]-4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzamide
CID 5048498
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]benzamide
CID 8487405
N-(2,4-dimethylphenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1224588
N-(4-ethylphenyl)-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 4163417

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide (CID 999114) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ALVGPKIUAYDCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O3/c1-11-18(28(30)31)12(2)27(26-11)10-13-4-3-5-14(8-13)19(29)25-17-9-15(20(22,23)24)6-7-16(17)21/h3-9H,10H2,1-2H3,(H,25,29).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 436.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 999114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).