1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone

C26H32ClN5O3 — CID 19294891

IUPAC1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C26H32ClN5O3/c27-23-4-2-1-3-21(23)16-29-5-7-30(8-6-29)24(33)14-25-10-19-9-20(11-25)13-26(12-19,18-25)31-17-22(15-28-31)32(34)35/h1-4,15,17,19-20H,5-14,16,18H2
InChIKeyRAGPFFZGKLNOTE-UHFFFAOYSA-N
MW498.03 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone

1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone (PubChem CID 19294891) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
PubChem CID19294891
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C26H32ClN5O3/c27-23-4-2-1-3-21(23)16-29-5-7-30(8-6-29)24(33)14-25-10-19-9-20(11-25)13-26(12-19,18-25)31-17-22(15-28-31)32(34)35/h1-4,15,17,19-20H,5-14,16,18H2
InChIKeyRAGPFFZGKLNOTE-UHFFFAOYSA-N
XLogP4.47
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19329393
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19572465
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19412169
1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19289285
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19327403
[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19290042
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19339511
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323426
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19571751
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19452147
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone (CID 19294891) is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone is O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
The InChIKey is RAGPFFZGKLNOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c27-23-4-2-1-3-21(23)16-29-5-7-30(8-6-29)24(33)14-25-10-19-9-20(11-25)13-26(12-19,18-25)31-17-22(15-28-31)32(34)35/h1-4,15,17,19-20H,5-14,16,18H2.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone has a molecular weight of 498.03 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone is sourced from PubChem (CID 19294891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).