4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide

C23H26N4O3 — CID 46520354

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C23H26N4O3/c1-5-18-6-10-20(11-7-18)15(2)24-23(28)21-12-8-19(9-13-21)14-26-17(4)22(27(29)30)16(3)25-26/h6-13,15H,5,14H2,1-4H3,(H,24,28)
InChIKeyHVIJWRXXGVIJMK-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.51
Rot. Bonds7

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide (PubChem CID 46520354) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
PubChem CID46520354
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C23H26N4O3/c1-5-18-6-10-20(11-7-18)15(2)24-23(28)21-12-8-19(9-13-21)14-26-17(4)22(27(29)30)16(3)25-26/h6-13,15H,5,14H2,1-4H3,(H,24,28)
InChIKeyHVIJWRXXGVIJMK-UHFFFAOYSA-N
XLogP4.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.51
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

N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55383344
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]benzamide
CID 19467184
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4748327
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 46657344
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55908377
[(2S)-2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937888
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide (CID 46520354) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide is CCc1ccc(C(C)NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide?
The InChIKey is HVIJWRXXGVIJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-18-6-10-20(11-7-18)15(2)24-23(28)21-12-8-19(9-13-21)14-26-17(4)22(27(29)30)16(3)25-26/h6-13,15H,5,14H2,1-4H3,(H,24,28).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 4.51, 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)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide is sourced from PubChem (CID 46520354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).