N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

C21H28N6O3 — CID 19571751

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1c(CNC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)cnn1C
InChIInChI=1S/C21H28N6O3/c1-14-17(10-23-25(14)2)9-22-19(28)8-20-4-15-3-16(5-20)7-21(6-15,13-20)26-12-18(11-24-26)27(29)30/h10-12,15-16H,3-9,13H2,1-2H3,(H,22,28)
InChIKeyJRDAGNDHGPXZTN-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.84
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19571751) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19571751
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1c(CNC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)cnn1C
InChIInChI=1S/C21H28N6O3/c1-14-17(10-23-25(14)2)9-22-19(28)8-20-4-15-3-16(5-20)7-21(6-15,13-20)26-12-18(11-24-26)27(29)30/h10-12,15-16H,3-9,13H2,1-2H3,(H,22,28)
InChIKeyJRDAGNDHGPXZTN-UHFFFAOYSA-N
XLogP2.84
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.84
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-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19336628
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
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-5-carboxamide
CID 19398142
1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398443
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19412169
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601
N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide
CID 19400487
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19452147
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19404248
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19339511
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19399701

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19571751) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1c(CNC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is JRDAGNDHGPXZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14-17(10-23-25(14)2)9-22-19(28)8-20-4-15-3-16(5-20)7-21(6-15,13-20)26-12-18(11-24-26)27(29)30/h10-12,15-16H,3-9,13H2,1-2H3,(H,22,28).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19571751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).