N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

C26H30N6O3 — CID 19284601

IUPACN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1ccc(Cn2ccc(NC(=O)CC34CC5CC(C3)CC(n3cc([N+](=O)[O-])cn3)(C5)C4)n2)cc1
InChIInChI=1S/C26H30N6O3/c1-18-2-4-19(5-3-18)15-30-7-6-23(29-30)28-24(33)13-25-9-20-8-21(10-25)12-26(11-20,17-25)31-16-22(14-27-31)32(34)35/h2-7,14,16,20-21H,8-13,15,17H2,1H3,(H,28,29,33)
InChIKeyJHZCOALYZGZLGG-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.67
Rot. Bonds7

About N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19284601) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19284601
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1ccc(Cn2ccc(NC(=O)CC34CC5CC(C3)CC(n3cc([N+](=O)[O-])cn3)(C5)C4)n2)cc1
InChIInChI=1S/C26H30N6O3/c1-18-2-4-19(5-3-18)15-30-7-6-23(29-30)28-24(33)13-25-9-20-8-21(10-25)12-26(11-20,17-25)31-16-22(14-27-31)32(34)35/h2-7,14,16,20-21H,8-13,15,17H2,1H3,(H,28,29,33)
InChIKeyJHZCOALYZGZLGG-UHFFFAOYSA-N
XLogP4.67
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19339511
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19412169
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19404248
1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398443
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346854
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19336628
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19571751
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19404891
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19326028
N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide
CID 19400487

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19284601) is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1ccc(Cn2ccc(NC(=O)CC34CC5CC(C3)CC(n3cc([N+](=O)[O-])cn3)(C5)C4)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is JHZCOALYZGZLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-18-2-4-19(5-3-18)15-30-7-6-23(29-30)28-24(33)13-25-9-20-8-21(10-25)12-26(11-20,17-25)31-16-22(14-27-31)32(34)35/h2-7,14,16,20-21H,8-13,15,17H2,1H3,(H,28,29,33).
What are the key properties of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 474.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19284601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).