1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone

C20H29ClN5O3+ — CID 7319199

IUPAC1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H28ClN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3/p+1
InChIKeyPIDAKPFYXFZVOB-UHFFFAOYSA-O
MW422.94 g/mol
LogP1.45
Rot. Bonds4

About 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone

1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 7319199) has the molecular formula C20H29ClN5O3+ and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID7319199
Molecular FormulaC20H29ClN5O3+
Molecular Weight422.94 g/mol
Exact Mass422.20
IUPAC Name1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H28ClN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3/p+1
InChIKeyPIDAKPFYXFZVOB-UHFFFAOYSA-O
XLogP1.45
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527980
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 879108
[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
CID 7310795
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 98220682
2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
CID 1257596
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1082042
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19327403
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
[1-(carboxymethyl)-4-chloro-5-methylpyrazol-3-yl]-methyl-oxoazanium
CID 90126928
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone (CID 7319199) is 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is PIDAKPFYXFZVOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28ClN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3/p+1.
What are the key properties of 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 422.94 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 7319199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).