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

C15H16F2N4O4 — CID 19551708

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)ccc1OC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16F2N4O4/c1-3-12(20-8-10(7-18-20)21(23)24)14(22)19-11-6-9(2)4-5-13(11)25-15(16)17/h4-8,12,15H,3H2,1-2H3,(H,19,22)
InChIKeyBAVWZAQGALAIKZ-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.29
Rot. Bonds7

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

N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551708) has the molecular formula C15H16F2N4O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551708
Molecular FormulaC15H16F2N4O4
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)ccc1OC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16F2N4O4/c1-3-12(20-8-10(7-18-20)21(23)24)14(22)19-11-6-9(2)4-5-13(11)25-15(16)17/h4-8,12,15H,3H2,1-2H3,(H,19,22)
InChIKeyBAVWZAQGALAIKZ-UHFFFAOYSA-N
XLogP3.29
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.29
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-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553510
2-(4-chloropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]propanamide
CID 19538556
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528874
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522251
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478446

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19551708) is N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(C)ccc1OC(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is BAVWZAQGALAIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O4/c1-3-12(20-8-10(7-18-20)21(23)24)14(22)19-11-6-9(2)4-5-13(11)25-15(16)17/h4-8,12,15H,3H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 354.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).