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

C7H7F3N4O3 — CID 70472411

IUPAC5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H7F3N4O3/c1-3-5(14(16)17)4(13-12-3)6(15)11-2-7(8,9)10/h2H2,1H3,(H,11,15)(H,12,13)
InChIKeyJNTIVOVJZOVQBQ-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.92
Rot. Bonds3

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

5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (PubChem CID 70472411) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
PubChem CID70472411
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H7F3N4O3/c1-3-5(14(16)17)4(13-12-3)6(15)11-2-7(8,9)10/h2H2,1H3,(H,11,15)(H,12,13)
InChIKeyJNTIVOVJZOVQBQ-UHFFFAOYSA-N
XLogP0.92
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (CID 70472411) is 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is JNTIVOVJZOVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c1-3-5(14(16)17)4(13-12-3)6(15)11-2-7(8,9)10/h2H2,1H3,(H,11,15)(H,12,13).
What are the key properties of 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 252.15 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 70472411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).