N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide

C17H22N4O3 — CID 4536388

IUPACN-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N4O3/c1-12(13-5-7-14(8-6-13)17(2,3)4)19-16(22)11-20-10-15(9-18-20)21(23)24/h5-10,12H,11H2,1-4H3,(H,19,22)
InChIKeyNUUSDAHBZWJPKI-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.97
Rot. Bonds5

About N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4536388) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4536388
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N4O3/c1-12(13-5-7-14(8-6-13)17(2,3)4)19-16(22)11-20-10-15(9-18-20)21(23)24/h5-10,12H,11H2,1-4H3,(H,19,22)
InChIKeyNUUSDAHBZWJPKI-UHFFFAOYSA-N
XLogP2.97
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 4536388) is N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide is CC(NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is NUUSDAHBZWJPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(13-5-7-14(8-6-13)17(2,3)4)19-16(22)11-20-10-15(9-18-20)21(23)24/h5-10,12H,11H2,1-4H3,(H,19,22).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 330.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4536388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).