4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C5H3F3N4O3 — CID 69368663

IUPAC4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C5H3F3N4O3/c6-5(7,8)3-2(12(14)15)1(4(9)13)10-11-3/h(H2,9,13)(H,10,11)
InChIKeyCIKNBRXBEBXORQ-UHFFFAOYSA-N
MW224.10 g/mol
LogP0.44
Rot. Bonds2

About 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 69368663) has the molecular formula C5H3F3N4O3 and a molecular weight of 224.10 g/mol. Its IUPAC name is 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID69368663
Molecular FormulaC5H3F3N4O3
Molecular Weight224.10 g/mol
Exact Mass224.02
IUPAC Name4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C5H3F3N4O3/c6-5(7,8)3-2(12(14)15)1(4(9)13)10-11-3/h(H2,9,13)(H,10,11)
InChIKeyCIKNBRXBEBXORQ-UHFFFAOYSA-N
XLogP0.44
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 50.44
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'}

Analyze 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 69368663) is 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is NC(=O)c1n[nH]c(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is CIKNBRXBEBXORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N4O3/c6-5(7,8)3-2(12(14)15)1(4(9)13)10-11-3/h(H2,9,13)(H,10,11).
What are the key properties of 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 224.10 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 69368663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).