2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide

C10H13F3N4O3 — CID 88662977

IUPAC2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide
SMILESCCCCCn1ncc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-2-3-4-5-16-8(7(6-14-16)17(19)20)15-9(18)10(11,12)13/h6H,2-5H2,1H3,(H,15,18)
InChIKeyGSVZJOLZPPPZDD-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.48
Rot. Bonds6

About 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide

2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide (PubChem CID 88662977) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide
PubChem CID88662977
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide
SMILESCCCCCn1ncc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-2-3-4-5-16-8(7(6-14-16)17(19)20)15-9(18)10(11,12)13/h6H,2-5H2,1H3,(H,15,18)
InChIKeyGSVZJOLZPPPZDD-UHFFFAOYSA-N
XLogP2.48
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide (CID 88662977) is 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide is CCCCCn1ncc([N+](=O)[O-])c1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide?
The InChIKey is GSVZJOLZPPPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-2-3-4-5-16-8(7(6-14-16)17(19)20)15-9(18)10(11,12)13/h6H,2-5H2,1H3,(H,15,18).
What are the key properties of 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide?
2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide has a molecular weight of 294.23 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-nitro-1-pentylpyrazol-5-yl)acetamide is sourced from PubChem (CID 88662977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).