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

C14H12F2N6O7 — CID 19529152

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N6O7/c1-6-9(20(24)25)3-8(4-10(6)21(26)27)17-11(23)5-19-7(2)13(22(28)29)12(18-19)14(15)16/h3-4,14H,5H2,1-2H3,(H,17,23)
InChIKeyAMECBIAWJCSGEQ-UHFFFAOYSA-N
MW414.28 g/mol
LogP2.80
Rot. Bonds7

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

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide (PubChem CID 19529152) has the molecular formula C14H12F2N6O7 and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
PubChem CID19529152
Molecular FormulaC14H12F2N6O7
Molecular Weight414.28 g/mol
Exact Mass414.07
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N6O7/c1-6-9(20(24)25)3-8(4-10(6)21(26)27)17-11(23)5-19-7(2)13(22(28)29)12(18-19)14(15)16/h3-4,14H,5H2,1-2H3,(H,17,23)
InChIKeyAMECBIAWJCSGEQ-UHFFFAOYSA-N
XLogP2.80
TPSA176.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(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-(2-hydroxy-4-nitrophenyl)acetamide
CID 19529264
N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19529030
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260
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-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19529246
dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19529017

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide (CID 19529152) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide is Cc1c([N+](=O)[O-])cc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The InChIKey is AMECBIAWJCSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O7/c1-6-9(20(24)25)3-8(4-10(6)21(26)27)17-11(23)5-19-7(2)13(22(28)29)12(18-19)14(15)16/h3-4,14H,5H2,1-2H3,(H,17,23).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide has a molecular weight of 414.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide is sourced from PubChem (CID 19529152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).