N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

C16H18F2N4O4 — CID 19553510

IUPACN-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cc1OC(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18F2N4O4/c1-4-12(21-10(3)8-14(20-21)22(24)25)15(23)19-11-6-5-9(2)7-13(11)26-16(17)18/h5-8,12,16H,4H2,1-3H3,(H,19,23)
InChIKeySTRYAHSSQSUMJM-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.60
Rot. Bonds7

About N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19553510) has the molecular formula C16H18F2N4O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19553510
Molecular FormulaC16H18F2N4O4
Molecular Weight368.34 g/mol
Exact Mass368.13
IUPAC NameN-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cc1OC(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18F2N4O4/c1-4-12(21-10(3)8-14(20-21)22(24)25)15(23)19-11-6-5-9(2)7-13(11)26-16(17)18/h5-8,12,16H,4H2,1-3H3,(H,19,23)
InChIKeySTRYAHSSQSUMJM-UHFFFAOYSA-N
XLogP3.60
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553602
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553474
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 19330957
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522526

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19553510) is N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1ccc(C)cc1OC(F)F)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is STRYAHSSQSUMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O4/c1-4-12(21-10(3)8-14(20-21)22(24)25)15(23)19-11-6-5-9(2)7-13(11)26-16(17)18/h5-8,12,16H,4H2,1-3H3,(H,19,23).
What are the key properties of N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 368.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19553510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).