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

C26H27F3N6O3 — CID 19346854

IUPAC2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)20-3-1-2-17(5-20)13-33-14-21(11-30-33)32-23(36)10-24-6-18-4-19(7-24)9-25(8-18,16-24)34-15-22(12-31-34)35(37)38/h1-3,5,11-12,14-15,18-19H,4,6-10,13,16H2,(H,32,36)
InChIKeyVPQBPPZAQUFVMX-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.38
Rot. Bonds7

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

2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide (PubChem CID 19346854) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
PubChem CID19346854
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)20-3-1-2-17(5-20)13-33-14-21(11-30-33)32-23(36)10-24-6-18-4-19(7-24)9-25(8-18,16-24)34-15-22(12-31-34)35(37)38/h1-3,5,11-12,14-15,18-19H,4,6-10,13,16H2,(H,32,36)
InChIKeyVPQBPPZAQUFVMX-UHFFFAOYSA-N
XLogP5.38
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.38
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

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19404248
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336477
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601
2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550655
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19339511
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 19338485
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398443
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19571751

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide (CID 19346854) is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
The InChIKey is VPQBPPZAQUFVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)20-3-1-2-17(5-20)13-33-14-21(11-30-33)32-23(36)10-24-6-18-4-19(7-24)9-25(8-18,16-24)34-15-22(12-31-34)35(37)38/h1-3,5,11-12,14-15,18-19H,4,6-10,13,16H2,(H,32,36).
What are the key properties of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide?
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide has a molecular weight of 528.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19346854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).