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

C17H22N4O3 — CID 4988275

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H22N4O3/c1-4-14-7-9-15(10-8-14)18-16(22)6-5-11-20-13(3)17(21(23)24)12(2)19-20/h7-10H,4-6,11H2,1-3H3,(H,18,22)
InChIKeyJQXVCDZALQLLRS-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.39
Rot. Bonds7

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

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide (PubChem CID 4988275) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
PubChem CID4988275
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H22N4O3/c1-4-14-7-9-15(10-8-14)18-16(22)6-5-11-20-13(3)17(21(23)24)12(2)19-20/h7-10H,4-6,11H2,1-3H3,(H,18,22)
InChIKeyJQXVCDZALQLLRS-UHFFFAOYSA-N
XLogP3.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.39
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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Related Compounds

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-naphthalen-1-ylbutanamide
CID 46506016
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 4988281
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
N-(6-amino-3-pyridinyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119516558
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
CID 12004814
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 19557798
ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2982364
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide (CID 4988275) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide is CCc1ccc(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-ethylphenyl)butanamide?
The InChIKey is JQXVCDZALQLLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-14-7-9-15(10-8-14)18-16(22)6-5-11-20-13(3)17(21(23)24)12(2)19-20/h7-10H,4-6,11H2,1-3H3,(H,18,22).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide has a molecular weight of 330.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide is sourced from PubChem (CID 4988275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).