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

C17H20N4O4 — CID 5056527

IUPACN-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H20N4O4/c1-11-17(21(24)25)12(2)20(19-11)10-4-5-16(23)18-15-8-6-14(7-9-15)13(3)22/h6-9H,4-5,10H2,1-3H3,(H,18,23)
InChIKeyBMTDEODASKWSCC-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.03
Rot. Bonds7

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

N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 5056527) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID5056527
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H20N4O4/c1-11-17(21(24)25)12(2)20(19-11)10-4-5-16(23)18-15-8-6-14(7-9-15)13(3)22/h6-9H,4-5,10H2,1-3H3,(H,18,23)
InChIKeyBMTDEODASKWSCC-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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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 5056527) is N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is CC(=O)c1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is BMTDEODASKWSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-17(21(24)25)12(2)20(19-11)10-4-5-16(23)18-15-8-6-14(7-9-15)13(3)22/h6-9H,4-5,10H2,1-3H3,(H,18,23).
What are the key properties of N-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-(4-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-(4-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 5056527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).