N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C7H7F3N4O3 — CID 70116483

IUPACN-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCNC(=O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7F3N4O3/c1-11-6(15)5-4(14(16)17)2-13(12-5)3-7(8,9)10/h2H,3H2,1H3,(H,11,15)
InChIKeyREJKKKLUHBWAGC-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.71
Rot. Bonds3

About N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 70116483) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID70116483
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC NameN-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCNC(=O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7F3N4O3/c1-11-6(15)5-4(14(16)17)2-13(12-5)3-7(8,9)10/h2H,3H2,1H3,(H,11,15)
InChIKeyREJKKKLUHBWAGC-UHFFFAOYSA-N
XLogP0.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 70116483) is N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is CNC(=O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is REJKKKLUHBWAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c1-11-6(15)5-4(14(16)17)2-13(12-5)3-7(8,9)10/h2H,3H2,1H3,(H,11,15).
What are the key properties of N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 252.15 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 70116483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).