N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C17H20N4O4 — CID 4988281

IUPACN-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C17H20N4O4/c1-11-17(21(24)25)12(2)20(19-11)10-6-9-16(23)18-15-8-5-4-7-14(15)13(3)22/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,23)
InChIKeyTWVGCEPZKZPLKT-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.03
Rot. Bonds7

About N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 4988281) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID4988281
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCC(=O)c1ccccc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C17H20N4O4/c1-11-17(21(24)25)12(2)20(19-11)10-6-9-16(23)18-15-8-5-4-7-14(15)13(3)22/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,23)
InChIKeyTWVGCEPZKZPLKT-UHFFFAOYSA-N
XLogP3.03
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.03
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

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-naphthalen-1-ylbutanamide
CID 46506016
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
CID 4988275
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-(2-nitrophenyl)-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 122157420
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 154755562
ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2982364
N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557852
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 4988281) is N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is CC(=O)c1ccccc1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is TWVGCEPZKZPLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-17(21(24)25)12(2)20(19-11)10-6-9-16(23)18-15-8-5-4-7-14(15)13(3)22/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,23).
What are the key properties of N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 344.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4988281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).