N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide

C16H20N4O4 — CID 9463533

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1cc(C)n(CCCNC(=O)COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O4/c1-12-10-13(2)19(18-12)9-3-8-17-16(21)11-24-15-6-4-14(5-7-15)20(22)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,21)
InChIKeyKNYMHYXOWCXXSD-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.99
Rot. Bonds8

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 9463533) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide
PubChem CID9463533
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1cc(C)n(CCCNC(=O)COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O4/c1-12-10-13(2)19(18-12)9-3-8-17-16(21)11-24-15-6-4-14(5-7-15)20(22)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,21)
InChIKeyKNYMHYXOWCXXSD-UHFFFAOYSA-N
XLogP1.99
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide (CID 9463533) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide is Cc1cc(C)n(CCCNC(=O)COc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is KNYMHYXOWCXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-12-10-13(2)19(18-12)9-3-8-17-16(21)11-24-15-6-4-14(5-7-15)20(22)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,21).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 332.36 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 9463533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).