2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide

C6H5F3N4O3 — CID 4859520

IUPAC2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide
SMILESCc1[nH]nc(NC(=O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H5F3N4O3/c1-2-3(13(15)16)4(12-11-2)10-5(14)6(7,8)9/h1H3,(H2,10,11,12,14)
InChIKeyBJWIOFDBLZKKHE-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.13
Rot. Bonds2

About 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide

2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide (PubChem CID 4859520) has the molecular formula C6H5F3N4O3 and a molecular weight of 238.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide
PubChem CID4859520
Molecular FormulaC6H5F3N4O3
Molecular Weight238.12 g/mol
Exact Mass238.03
IUPAC Name2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide
SMILESCc1[nH]nc(NC(=O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H5F3N4O3/c1-2-3(13(15)16)4(12-11-2)10-5(14)6(7,8)9/h1H3,(H2,10,11,12,14)
InChIKeyBJWIOFDBLZKKHE-UHFFFAOYSA-N
XLogP1.13
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.13
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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Related Compounds

N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide
CID 70518605
N-(3-amino-4-nitro-1H-pyrazol-5-yl)acetamide
CID 5191533
N-ethyl-5-methyl-4-nitro-1H-pyrazol-3-amine
CID 85837351
N-(4-amino-5-methyl-1H-pyrazol-3-yl)-3,3,3-trifluoropropanamide
CID 80359699
N-(4-amino-5-methyl-1H-pyrazol-3-yl)-4,4,4-trifluorobutanamide
CID 80360489
N-(4-amino-5-methyl-1H-pyrazol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309073
N-(4-amino-5-methyl-1H-pyrazol-3-yl)-2,2,2-trifluoroacetamide
CID 107335227
N-(4-amino-5-methyl-1H-pyrazol-3-yl)-2,2,3,3-tetrafluoropropanamide
CID 108052623
N-(4-amino-5-methyl-1H-pyrazol-3-yl)-2,2,3,3,3-pentafluoropropanamide
CID 108093179
2-[2,2,2-trifluoro-N-(3-methyl-4-nitro-1H-pyrazol-5-yl)acetamido]acetic acid
CID 165921342
7-methyl-8-nitroso-1H-pyrazolo[1,5-b][1,2,4]triazin-2-one
CID 135962789
N-(5-Methyl-4-nitro-1H-pyrazol-3-yl)acetamide
CID 12773551

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide (CID 4859520) is 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide is Cc1[nH]nc(NC(=O)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide?
The InChIKey is BJWIOFDBLZKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4O3/c1-2-3(13(15)16)4(12-11-2)10-5(14)6(7,8)9/h1H3,(H2,10,11,12,14).
What are the key properties of 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide?
2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide has a molecular weight of 238.12 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(5-methyl-4-nitro-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 4859520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).