N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide

C5H2F3N5O5 — CID 15654617

IUPACN-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nn([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C5H2F3N5O5/c6-5(7,8)4(14)9-3-2(12(15)16)1-11(10-3)13(17)18/h1H,(H,9,10,14)
InChIKeySOQIFDBIPKDSKZ-UHFFFAOYSA-N
MW269.10 g/mol
LogP0.33
Rot. Bonds3

About N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide

N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 15654617) has the molecular formula C5H2F3N5O5 and a molecular weight of 269.10 g/mol. Its IUPAC name is N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide
PubChem CID15654617
Molecular FormulaC5H2F3N5O5
Molecular Weight269.10 g/mol
Exact Mass269.00
IUPAC NameN-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nn([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C5H2F3N5O5/c6-5(7,8)4(14)9-3-2(12(15)16)1-11(10-3)13(17)18/h1H,(H,9,10,14)
InChIKeySOQIFDBIPKDSKZ-UHFFFAOYSA-N
XLogP0.33
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide (CID 15654617) is N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide is O=C(Nc1nn([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is SOQIFDBIPKDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3N5O5/c6-5(7,8)4(14)9-3-2(12(15)16)1-11(10-3)13(17)18/h1H,(H,9,10,14).
What are the key properties of N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide?
N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 269.10 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dinitropyrazol-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15654617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).