N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

C26H28Cl2N6O3 — CID 19339511

IUPACN-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1cc(NC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C26H28Cl2N6O3/c1-16-5-23(31-32(16)14-20-21(27)3-2-4-22(20)28)30-24(35)11-25-7-17-6-18(8-25)10-26(9-17,15-25)33-13-19(12-29-33)34(36)37/h2-5,12-13,17-18H,6-11,14-15H2,1H3,(H,30,31,35)
InChIKeyLABCEZKQEJNZDI-UHFFFAOYSA-N
MW543.46 g/mol
LogP5.98
Rot. Bonds7

About N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19339511) has the molecular formula C26H28Cl2N6O3 and a molecular weight of 543.46 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19339511
Molecular FormulaC26H28Cl2N6O3
Molecular Weight543.46 g/mol
Exact Mass542.16
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1cc(NC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C26H28Cl2N6O3/c1-16-5-23(31-32(16)14-20-21(27)3-2-4-22(20)28)30-24(35)11-25-7-17-6-18(8-25)10-26(9-17,15-25)33-13-19(12-29-33)34(36)37/h2-5,12-13,17-18H,6-11,14-15H2,1H3,(H,30,31,35)
InChIKeyLABCEZKQEJNZDI-UHFFFAOYSA-N
XLogP5.98
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 55.98
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-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19339197
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-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19404248
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19329393
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
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19294891
1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398443
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 N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19339511) is N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1cc(NC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)nn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is LABCEZKQEJNZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O3/c1-16-5-23(31-32(16)14-20-21(27)3-2-4-22(20)28)30-24(35)11-25-7-17-6-18(8-25)10-26(9-17,15-25)33-13-19(12-29-33)34(36)37/h2-5,12-13,17-18H,6-11,14-15H2,1H3,(H,30,31,35).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 543.46 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19339511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).