2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide

C13H11F2N5O6 — CID 19529264

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H11F2N5O6/c1-6-12(20(25)26)11(13(14)15)17-18(6)5-10(22)16-8-3-2-7(19(23)24)4-9(8)21/h2-4,13,21H,5H2,1H3,(H,16,22)
InChIKeyVASJDTZZHUFMAA-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.29
Rot. Bonds6

About 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide (PubChem CID 19529264) has the molecular formula C13H11F2N5O6 and a molecular weight of 371.26 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
PubChem CID19529264
Molecular FormulaC13H11F2N5O6
Molecular Weight371.26 g/mol
Exact Mass371.07
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H11F2N5O6/c1-6-12(20(25)26)11(13(14)15)17-18(6)5-10(22)16-8-3-2-7(19(23)24)4-9(8)21/h2-4,13,21H,5H2,1H3,(H,16,22)
InChIKeyVASJDTZZHUFMAA-UHFFFAOYSA-N
XLogP2.29
TPSA153.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346261
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19526083
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19529241
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19529030
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19529203
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402173
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19529033

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide (CID 19529264) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide?
The InChIKey is VASJDTZZHUFMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O6/c1-6-12(20(25)26)11(13(14)15)17-18(6)5-10(22)16-8-3-2-7(19(23)24)4-9(8)21/h2-4,13,21H,5H2,1H3,(H,16,22).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide has a molecular weight of 371.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 19529264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).