N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide

C12H8ClF3N4O3 — CID 841219

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF3N4O3/c13-9-2-1-7(12(14,15)16)3-10(9)18-11(21)6-19-5-8(4-17-19)20(22)23/h1-5H,6H2,(H,18,21)
InChIKeyHZFBZFTVCDGMFC-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.10
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 841219) has the molecular formula C12H8ClF3N4O3 and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID841219
Molecular FormulaC12H8ClF3N4O3
Molecular Weight348.67 g/mol
Exact Mass348.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF3N4O3/c13-9-2-1-7(12(14,15)16)3-10(9)18-11(21)6-19-5-8(4-17-19)20(22)23/h1-5H,6H2,(H,18,21)
InChIKeyHZFBZFTVCDGMFC-UHFFFAOYSA-N
XLogP3.10
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.10
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-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 112814363
N-(2-chloro-5-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526489
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 18100419
N-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-nitro-2-oxo-1-pyridinyl)propanamide
CID 78487298
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516062
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2099437
2-(azepan-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 722242
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194773

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 841219) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is HZFBZFTVCDGMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O3/c13-9-2-1-7(12(14,15)16)3-10(9)18-11(21)6-19-5-8(4-17-19)20(22)23/h1-5H,6H2,(H,18,21).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 348.67 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 841219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).