N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C12H8F4N4O3 — CID 86827659

IUPACN-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H8F4N4O3/c1-19-5-7(10(18-19)12(14,15)16)11(21)17-9-4-6(20(22)23)2-3-8(9)13/h2-5H,1H3,(H,17,21)
InChIKeyGEMWWRHZLIUTQN-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.74
Rot. Bonds3

About N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86827659) has the molecular formula C12H8F4N4O3 and a molecular weight of 332.21 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86827659
Molecular FormulaC12H8F4N4O3
Molecular Weight332.21 g/mol
Exact Mass332.05
IUPAC NameN-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C12H8F4N4O3/c1-19-5-7(10(18-19)12(14,15)16)11(21)17-9-4-6(20(22)23)2-3-8(9)13/h2-5H,1H3,(H,17,21)
InChIKeyGEMWWRHZLIUTQN-UHFFFAOYSA-N
XLogP2.74
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.74
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

4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
CID 107462590
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
N-(2-fluoro-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 157051605
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
2-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methylbenzamide
CID 80710679
2-amino-N-(2-fluoro-5-nitrophenyl)-5-methylbenzamide
CID 62510366
N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008385
5-bromo-2-chloro-N-(2-fluoro-5-nitrophenyl)benzamide
CID 1338128

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86827659) is N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c(C(F)(F)F)n1.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GEMWWRHZLIUTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O3/c1-19-5-7(10(18-19)12(14,15)16)11(21)17-9-4-6(20(22)23)2-3-8(9)13/h2-5H,1H3,(H,17,21).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 332.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86827659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).