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

C13H16F2N6O3 — CID 19529030

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)cc1CNC(=O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H16F2N6O3/c1-7-9(5-19(3)17-7)4-16-10(22)6-20-8(2)12(21(23)24)11(18-20)13(14)15/h5,13H,4,6H2,1-3H3,(H,16,22)
InChIKeyOKOVUBVCTTWLHL-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.40
Rot. Bonds6

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

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 19529030) has the molecular formula C13H16F2N6O3 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
PubChem CID19529030
Molecular FormulaC13H16F2N6O3
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)cc1CNC(=O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H16F2N6O3/c1-7-9(5-19(3)17-7)4-16-10(22)6-20-8(2)12(21(23)24)11(18-20)13(14)15/h5,13H,4,6H2,1-3H3,(H,16,22)
InChIKeyOKOVUBVCTTWLHL-UHFFFAOYSA-N
XLogP1.40
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19529033
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-(2-hydroxyethyl)acetamide
CID 19529035
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519400
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522147
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529126
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19529197
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 19529264
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
N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide (CID 19529030) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)cc1CNC(=O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is OKOVUBVCTTWLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N6O3/c1-7-9(5-19(3)17-7)4-16-10(22)6-20-8(2)12(21(23)24)11(18-20)13(14)15/h5,13H,4,6H2,1-3H3,(H,16,22).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 342.31 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19529030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).