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

C17H20F2N4O5 — CID 19553602

IUPACN-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCOc1cc(NC(=O)C(CC)n2nc([N+](=O)[O-])cc2C)ccc1OC(F)F
InChIInChI=1S/C17H20F2N4O5/c1-4-12(22-10(3)8-15(21-22)23(25)26)16(24)20-11-6-7-13(28-17(18)19)14(9-11)27-5-2/h6-9,12,17H,4-5H2,1-3H3,(H,20,24)
InChIKeyHUXCNRDACCMVSL-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.69
Rot. Bonds9

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

N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19553602) has the molecular formula C17H20F2N4O5 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19553602
Molecular FormulaC17H20F2N4O5
Molecular Weight398.37 g/mol
Exact Mass398.14
IUPAC NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCOc1cc(NC(=O)C(CC)n2nc([N+](=O)[O-])cc2C)ccc1OC(F)F
InChIInChI=1S/C17H20F2N4O5/c1-4-12(22-10(3)8-15(21-22)23(25)26)16(24)20-11-6-7-13(28-17(18)19)14(9-11)27-5-2/h6-9,12,17H,4-5H2,1-3H3,(H,20,24)
InChIKeyHUXCNRDACCMVSL-UHFFFAOYSA-N
XLogP3.69
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.69
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

N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553510
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530659
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]acetamide
CID 19518208
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553617
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550051
3-(4-chloro-3-methylpyrazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide
CID 19544155

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19553602) is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCOc1cc(NC(=O)C(CC)n2nc([N+](=O)[O-])cc2C)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is HUXCNRDACCMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O5/c1-4-12(22-10(3)8-15(21-22)23(25)26)16(24)20-11-6-7-13(28-17(18)19)14(9-11)27-5-2/h6-9,12,17H,4-5H2,1-3H3,(H,20,24).
What are the key properties of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 398.37 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19553602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).