2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide

C14H18F2N6O3 — CID 19531240

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
SMILESCCn1ccc(CN(C)C(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H18F2N6O3/c1-4-20-6-5-10(17-20)7-19(3)11(23)8-21-9(2)13(22(24)25)12(18-21)14(15)16/h5-6,14H,4,7-8H2,1-3H3
InChIKeyXZQIGEHNKPHXLS-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.91
Rot. Bonds7

About 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide (PubChem CID 19531240) has the molecular formula C14H18F2N6O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
PubChem CID19531240
Molecular FormulaC14H18F2N6O3
Molecular Weight356.33 g/mol
Exact Mass356.14
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
SMILESCCn1ccc(CN(C)C(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H18F2N6O3/c1-4-20-6-5-10(17-20)7-19(3)11(23)8-21-9(2)13(22(24)25)12(18-21)14(15)16/h5-6,14H,4,7-8H2,1-3H3
InChIKeyXZQIGEHNKPHXLS-UHFFFAOYSA-N
XLogP1.91
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531246
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531252
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531133
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19531270
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methylpyrazol-1-yl)acetamide
CID 19531117
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19529033
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-[(1-ethylpyrazol-3-yl)methyl]-3-(4-iodo-5-methylpyrazol-1-yl)-N-methylpropanamide
CID 19558406
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-(2-hydroxyethyl)acetamide
CID 19529035
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346261

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide (CID 19531240) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide is CCn1ccc(CN(C)C(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)n1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
The InChIKey is XZQIGEHNKPHXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6O3/c1-4-20-6-5-10(17-20)7-19(3)11(23)8-21-9(2)13(22(24)25)12(18-21)14(15)16/h5-6,14H,4,7-8H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide has a molecular weight of 356.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 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-ethylpyrazol-3-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 19531240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).