3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

C7H7F3N4O3 — CID 13338438

IUPAC3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCc1nn(CC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H7F3N4O3/c1-3-4(14(16)17)5(6(11)15)13(12-3)2-7(8,9)10/h2H2,1H3,(H2,11,15)
InChIKeyHFTQEQBISBYBIA-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.76
Rot. Bonds3

About 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (PubChem CID 13338438) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
PubChem CID13338438
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCc1nn(CC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H7F3N4O3/c1-3-4(14(16)17)5(6(11)15)13(12-3)2-7(8,9)10/h2H2,1H3,(H2,11,15)
InChIKeyHFTQEQBISBYBIA-UHFFFAOYSA-N
XLogP0.76
TPSA104.05 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 ≤ 50.76
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 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (CID 13338438) is 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is Cc1nn(CC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The InChIKey is HFTQEQBISBYBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c1-3-4(14(16)17)5(6(11)15)13(12-3)2-7(8,9)10/h2H2,1H3,(H2,11,15).
What are the key properties of 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide has a molecular weight of 252.15 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 13338438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).