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

C16H20N4O4 — CID 5056525

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H20N4O4/c1-11-16(20(22)23)12(2)19(18-11)10-4-5-15(21)17-13-6-8-14(24-3)9-7-13/h6-9H,4-5,10H2,1-3H3,(H,17,21)
InChIKeyIYGGDHDVAPYTKH-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.84
Rot. Bonds7

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

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide (PubChem CID 5056525) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
PubChem CID5056525
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H20N4O4/c1-11-16(20(22)23)12(2)19(18-11)10-4-5-15(21)17-13-6-8-14(24-3)9-7-13/h6-9H,4-5,10H2,1-3H3,(H,17,21)
InChIKeyIYGGDHDVAPYTKH-UHFFFAOYSA-N
XLogP2.84
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.84
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'}

Analyze 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide (CID 5056525) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide is COc1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide?
The InChIKey is IYGGDHDVAPYTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11-16(20(22)23)12(2)19(18-11)10-4-5-15(21)17-13-6-8-14(24-3)9-7-13/h6-9H,4-5,10H2,1-3H3,(H,17,21).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide has a molecular weight of 332.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 5056525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).